(2S)-2-cyclohexyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;N-[(2R)-2,3-dihydroxybut-3-en-2-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3,3-dimethyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;N-[(3S)-2-hydroxyhex-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;methane;(2S)-1-[3-[4-(methoxycarbonylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]pyrrolidine-2-carboxylic acid;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]pentanoic acid;(2S)-2-phenyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;(2S)-3-(3H-pyrrol-5-yl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid

C318H291F27N70O58 — CID 160530897

IUPAC(2S)-2-cyclohexyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;N-[(2R)-2,3-dihydroxybut-3-en-2-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3,3-dimethyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;N-[(3S)-2-hydroxyhex-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;methane;(2S)-1-[3-[4-(methoxycarbonylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]pyrrolidine-2-carboxylic acid;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]pentanoic acid;(2S)-2-phenyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;(2S)-3-(3H-pyrrol-5-yl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid
SMILESC.C.C.C=C(O)[C@@](C)(O)NC(=O)c1cccn2c(-c3ccc(NC(=O)Nc4ccccc4OC(F)(F)F)cc3)nnc12.C=C(O)[C@H](CCC)NC(=O)c1cccn2c(-c3ccc(NC(=O)Nc4ccccc4OC(F)(F)F)cc3)nnc12.CC(C)(C)[C@H](NC(=O)c1cccn2c(-c3ccc(NC(=O)Nc4ccccc4OC(F)(F)F)cc3)nnc12)C(=O)O.CC(C)[C@H](NC(=O)c1cccn2c(-c3ccc(NC(=O)Nc4ccccc4OC(F)(F)F)cc3)nnc12)C(=O)O.CCC(=O)Nc1ccc(-c2nnc3c(C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)cccn23)cc1.CCC(=O)Nc1ccc(-c2nnc3c(C(=O)N[C@H](C(C)=O)C(C)C)cccn23)cc1.CC[C@H](C)[C@H](NC(=O)c1cccn2c(-c3ccc(NC(=O)Nc4ccccc4OC(F)(F)F)cc3)nnc12)C(=O)O.COC(=O)Nc1ccc(-c2nnc3c(C(=O)N4CCC[C@H]4C(=O)O)cccn23)cc1.O=C(Nc1ccc(-c2nnc3c(C(=O)N[C@@H](CC4=CCC=N4)C(=O)O)cccn23)cc1)Nc1ccccc1OC(F)(F)F.O=C(Nc1ccc(-c2nnc3c(C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)cccn23)cc1)Nc1ccccc1OC(F)(F)F.O=C(Nc1ccc(-c2nnc3c(C(=O)N[C@H](C(=O)O)C4CCCCC4)cccn23)cc1)Nc1ccccc1OC(F)(F)F.O=C(Nc1ccc(-c2nnc3c(C(=O)N[C@H](C(=O)O)c4ccccc4)cccn23)cc1)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C30H23F3N6O6.C29H27F3N6O5.C29H21F3N6O5.C28H22F3N7O5.2C27H25F3N6O5.C27H25F3N6O4.C26H23F3N6O5.C25H21F3N6O5.C25H23N5O5.C22H25N5O3.C20H19N5O5.3CH4/c31-30(32,33)45-24-6-2-1-5-22(24)36-29(44)34-19-11-9-18(10-12-19)25-37-38-26-21(4-3-15-39(25)26)27(41)35-23(28(42)43)16-17-7-13-20(40)14-8-17;2*30-29(31,32)43-22-11-5-4-10-21(22)34-28(42)33-19-14-12-18(13-15-19)24-36-37-25-20(9-6-16-38(24)25)26(39)35-23(27(40)41)17-7-2-1-3-8-17;29-28(30,31)43-22-8-2-1-7-20(22)35-27(42)33-17-11-9-16(10-12-17)23-36-37-24-19(6-4-14-38(23)24)25(39)34-21(26(40)41)15-18-5-3-13-32-18;1-26(2,3)20(24(38)39)33-23(37)17-7-6-14-36-21(34-35-22(17)36)15-10-12-16(13-11-15)31-25(40)32-18-8-4-5-9-19(18)41-27(28,29)30;1-3-15(2)21(25(38)39)33-24(37)18-7-6-14-36-22(34-35-23(18)36)16-10-12-17(13-11-16)31-26(40)32-19-8-4-5-9-20(19)41-27(28,29)30;1-3-7-20(16(2)37)32-25(38)19-8-6-15-36-23(34-35-24(19)36)17-11-13-18(14-12-17)31-26(39)33-21-9-4-5-10-22(21)40-27(28,29)30;1-14(2)20(24(37)38)32-23(36)17-6-5-13-35-21(33-34-22(17)35)15-9-11-16(12-10-15)30-25(39)31-18-7-3-4-8-19(18)40-26(27,28)29;1-14(35)24(2,38)31-22(36)17-6-5-13-34-20(32-33-21(17)34)15-9-11-16(12-10-15)29-23(37)30-18-7-3-4-8-19(18)39-25(26,27)28;1-2-21(32)26-17-9-7-16(8-10-17)22-28-29-23-19(4-3-13-30(22)23)24(33)27-20(25(34)35)14-15-5-11-18(31)12-6-15;1-5-18(29)23-16-10-8-15(9-11-16)20-25-26-21-17(7-6-12-27(20)21)22(30)24-19(13(2)3)14(4)28;1-30-20(29)21-13-8-6-12(7-9-13)16-22-23-17-14(4-2-11-25(16)17)18(26)24-10-3-5-15(24)19(27)28;;;/h1-15,23,40H,16H2,(H,35,41)(H,42,43)(H2,34,36,44);4-6,9-17,23H,1-3,7-8H2,(H,35,39)(H,40,41)(H2,33,34,42);1-16,23H,(H,35,39)(H,40,41)(H2,33,34,42);1-2,4-14,21H,3,15H2,(H,34,39)(H,40,41)(H2,33,35,42);4-14,20H,1-3H3,(H,33,37)(H,38,39)(H2,31,32,40);4-15,21H,3H2,1-2H3,(H,33,37)(H,38,39)(H2,31,32,40);4-6,8-15,20,37H,2-3,7H2,1H3,(H,32,38)(H2,31,33,39);3-14,20H,1-2H3,(H,32,36)(H,37,38)(H2,30,31,39);3-13,35,38H,1H2,2H3,(H,31,36)(H2,29,30,37);3-13,20,31H,2,14H2,1H3,(H,26,32)(H,27,33)(H,34,35);6-13,19H,5H2,1-4H3,(H,23,29)(H,24,30);2,4,6-9,11,15H,3,5,10H2,1H3,(H,21,29)(H,27,28);3*1H4/t3*23-;21-;20-;15-,21-;2*20-;24-;20-;19-;15-;;;/m000010001000.../s1
InChIKeyQVNBGDUTBCUYEM-TUBBWPSASA-N
MW6534.20 g/mol
LogP56.75
Rot. Bonds93

About (2S)-2-cyclohexyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;N-[(2R)-2,3-dihydroxybut-3-en-2-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3,3-dimethyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;N-[(3S)-2-hydroxyhex-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;methane;(2S)-1-[3-[4-(methoxycarbonylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]pyrrolidine-2-carboxylic acid;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]pentanoic acid;(2S)-2-phenyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;(2S)-3-(3H-pyrrol-5-yl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid

(2S)-2-cyclohexyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;N-[(2R)-2,3-dihydroxybut-3-en-2-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3,3-dimethyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;N-[(3S)-2-hydroxyhex-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;methane;(2S)-1-[3-[4-(methoxycarbonylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]pyrrolidine-2-carboxylic acid;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]pentanoic acid;(2S)-2-phenyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;(2S)-3-(3H-pyrrol-5-yl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid (PubChem CID 160530897) has the molecular formula C318H291F27N70O58 and a molecular weight of 6534.20 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;N-[(2R)-2,3-dihydroxybut-3-en-2-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3,3-dimethyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;N-[(3S)-2-hydroxyhex-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;methane;(2S)-1-[3-[4-(methoxycarbonylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]pyrrolidine-2-carboxylic acid;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]pentanoic acid;(2S)-2-phenyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;(2S)-3-(3H-pyrrol-5-yl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;N-[(2R)-2,3-dihydroxybut-3-en-2-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3,3-dimethyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;N-[(3S)-2-hydroxyhex-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;methane;(2S)-1-[3-[4-(methoxycarbonylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]pyrrolidine-2-carboxylic acid;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]pentanoic acid;(2S)-2-phenyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;(2S)-3-(3H-pyrrol-5-yl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid
PubChem CID160530897
Molecular FormulaC318H291F27N70O58
Molecular Weight6534.20 g/mol
Exact Mass6530.15
IUPAC Name(2S)-2-cyclohexyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;N-[(2R)-2,3-dihydroxybut-3-en-2-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3,3-dimethyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;N-[(3S)-2-hydroxyhex-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;methane;(2S)-1-[3-[4-(methoxycarbonylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]pyrrolidine-2-carboxylic acid;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]pentanoic acid;(2S)-2-phenyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;(2S)-3-(3H-pyrrol-5-yl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid
SMILESC.C.C.C=C(O)[C@@](C)(O)NC(=O)c1cccn2c(-c3ccc(NC(=O)Nc4ccccc4OC(F)(F)F)cc3)nnc12.C=C(O)[C@H](CCC)NC(=O)c1cccn2c(-c3ccc(NC(=O)Nc4ccccc4OC(F)(F)F)cc3)nnc12.CC(C)(C)[C@H](NC(=O)c1cccn2c(-c3ccc(NC(=O)Nc4ccccc4OC(F)(F)F)cc3)nnc12)C(=O)O.CC(C)[C@H](NC(=O)c1cccn2c(-c3ccc(NC(=O)Nc4ccccc4OC(F)(F)F)cc3)nnc12)C(=O)O.CCC(=O)Nc1ccc(-c2nnc3c(C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)cccn23)cc1.CCC(=O)Nc1ccc(-c2nnc3c(C(=O)N[C@H](C(C)=O)C(C)C)cccn23)cc1.CC[C@H](C)[C@H](NC(=O)c1cccn2c(-c3ccc(NC(=O)Nc4ccccc4OC(F)(F)F)cc3)nnc12)C(=O)O.COC(=O)Nc1ccc(-c2nnc3c(C(=O)N4CCC[C@H]4C(=O)O)cccn23)cc1.O=C(Nc1ccc(-c2nnc3c(C(=O)N[C@@H](CC4=CCC=N4)C(=O)O)cccn23)cc1)Nc1ccccc1OC(F)(F)F.O=C(Nc1ccc(-c2nnc3c(C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)cccn23)cc1)Nc1ccccc1OC(F)(F)F.O=C(Nc1ccc(-c2nnc3c(C(=O)N[C@H](C(=O)O)C4CCCCC4)cccn23)cc1)Nc1ccccc1OC(F)(F)F.O=C(Nc1ccc(-c2nnc3c(C(=O)N[C@H](C(=O)O)c4ccccc4)cccn23)cc1)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C30H23F3N6O6.C29H27F3N6O5.C29H21F3N6O5.C28H22F3N7O5.2C27H25F3N6O5.C27H25F3N6O4.C26H23F3N6O5.C25H21F3N6O5.C25H23N5O5.C22H25N5O3.C20H19N5O5.3CH4/c31-30(32,33)45-24-6-2-1-5-22(24)36-29(44)34-19-11-9-18(10-12-19)25-37-38-26-21(4-3-15-39(25)26)27(41)35-23(28(42)43)16-17-7-13-20(40)14-8-17;2*30-29(31,32)43-22-11-5-4-10-21(22)34-28(42)33-19-14-12-18(13-15-19)24-36-37-25-20(9-6-16-38(24)25)26(39)35-23(27(40)41)17-7-2-1-3-8-17;29-28(30,31)43-22-8-2-1-7-20(22)35-27(42)33-17-11-9-16(10-12-17)23-36-37-24-19(6-4-14-38(23)24)25(39)34-21(26(40)41)15-18-5-3-13-32-18;1-26(2,3)20(24(38)39)33-23(37)17-7-6-14-36-21(34-35-22(17)36)15-10-12-16(13-11-15)31-25(40)32-18-8-4-5-9-19(18)41-27(28,29)30;1-3-15(2)21(25(38)39)33-24(37)18-7-6-14-36-22(34-35-23(18)36)16-10-12-17(13-11-16)31-26(40)32-19-8-4-5-9-20(19)41-27(28,29)30;1-3-7-20(16(2)37)32-25(38)19-8-6-15-36-23(34-35-24(19)36)17-11-13-18(14-12-17)31-26(39)33-21-9-4-5-10-22(21)40-27(28,29)30;1-14(2)20(24(37)38)32-23(36)17-6-5-13-35-21(33-34-22(17)35)15-9-11-16(12-10-15)30-25(39)31-18-7-3-4-8-19(18)40-26(27,28)29;1-14(35)24(2,38)31-22(36)17-6-5-13-34-20(32-33-21(17)34)15-9-11-16(12-10-15)29-23(37)30-18-7-3-4-8-19(18)39-25(26,27)28;1-2-21(32)26-17-9-7-16(8-10-17)22-28-29-23-19(4-3-13-30(22)23)24(33)27-20(25(34)35)14-15-5-11-18(31)12-6-15;1-5-18(29)23-16-10-8-15(9-11-16)20-25-26-21-17(7-6-12-27(20)21)22(30)24-19(13(2)3)14(4)28;1-30-20(29)21-13-8-6-12(7-9-13)16-22-23-17-14(4-2-11-25(16)17)18(26)24-10-3-5-15(24)19(27)28;;;/h1-15,23,40H,16H2,(H,35,41)(H,42,43)(H2,34,36,44);4-6,9-17,23H,1-3,7-8H2,(H,35,39)(H,40,41)(H2,33,34,42);1-16,23H,(H,35,39)(H,40,41)(H2,33,34,42);1-2,4-14,21H,3,15H2,(H,34,39)(H,40,41)(H2,33,35,42);4-14,20H,1-3H3,(H,33,37)(H,38,39)(H2,31,32,40);4-15,21H,3H2,1-2H3,(H,33,37)(H,38,39)(H2,31,32,40);4-6,8-15,20,37H,2-3,7H2,1H3,(H,32,38)(H2,31,33,39);3-14,20H,1-2H3,(H,32,36)(H,37,38)(H2,30,31,39);3-13,35,38H,1H2,2H3,(H,31,36)(H2,29,30,37);3-13,20,31H,2,14H2,1H3,(H,26,32)(H,27,33)(H,34,35);6-13,19H,5H2,1-4H3,(H,23,29)(H,24,30);2,4,6-9,11,15H,3,5,10H2,1H3,(H,21,29)(H,27,28);3*1H4/t3*23-;21-;20-;15-,21-;2*20-;24-;20-;19-;15-;;;/m000010001000.../s1
InChIKeyQVNBGDUTBCUYEM-TUBBWPSASA-N
XLogP56.75
TPSA1718.74 Ų
H-Bond Donors46
H-Bond Acceptors86
Rotatable Bonds93
Heavy Atoms473
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006534.20
LogP ≤ 556.75
H-Bond Donors ≤ 546
H-Bond Acceptors ≤ 1086

Analyze (2S)-2-cyclohexyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;N-[(2R)-2,3-dihydroxybut-3-en-2-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3,3-dimethyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;N-[(3S)-2-hydroxyhex-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;methane;(2S)-1-[3-[4-(methoxycarbonylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]pyrrolidine-2-carboxylic acid;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]pentanoic acid;(2S)-2-phenyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;(2S)-3-(3H-pyrrol-5-yl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;N-[(2R)-2,3-dihydroxybut-3-en-2-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3,3-dimethyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;N-[(3S)-2-hydroxyhex-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;methane;(2S)-1-[3-[4-(methoxycarbonylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]pyrrolidine-2-carboxylic acid;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]pentanoic acid;(2S)-2-phenyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;(2S)-3-(3H-pyrrol-5-yl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;N-[(2R)-2,3-dihydroxybut-3-en-2-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3,3-dimethyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;N-[(3S)-2-hydroxyhex-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;methane;(2S)-1-[3-[4-(methoxycarbonylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]pyrrolidine-2-carboxylic acid;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]pentanoic acid;(2S)-2-phenyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;(2S)-3-(3H-pyrrol-5-yl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid (CID 160530897) is (2S)-2-cyclohexyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;N-[(2R)-2,3-dihydroxybut-3-en-2-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3,3-dimethyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;N-[(3S)-2-hydroxyhex-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;methane;(2S)-1-[3-[4-(methoxycarbonylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]pyrrolidine-2-carboxylic acid;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]pentanoic acid;(2S)-2-phenyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;(2S)-3-(3H-pyrrol-5-yl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;N-[(2R)-2,3-dihydroxybut-3-en-2-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3,3-dimethyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;N-[(3S)-2-hydroxyhex-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;methane;(2S)-1-[3-[4-(methoxycarbonylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]pyrrolidine-2-carboxylic acid;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]pentanoic acid;(2S)-2-phenyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;(2S)-3-(3H-pyrrol-5-yl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;N-[(2R)-2,3-dihydroxybut-3-en-2-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3,3-dimethyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;N-[(3S)-2-hydroxyhex-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;methane;(2S)-1-[3-[4-(methoxycarbonylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]pyrrolidine-2-carboxylic acid;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]pentanoic acid;(2S)-2-phenyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;(2S)-3-(3H-pyrrol-5-yl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid is C.C.C.C=C(O)[C@@](C)(O)NC(=O)c1cccn2c(-c3ccc(NC(=O)Nc4ccccc4OC(F)(F)F)cc3)nnc12.C=C(O)[C@H](CCC)NC(=O)c1cccn2c(-c3ccc(NC(=O)Nc4ccccc4OC(F)(F)F)cc3)nnc12.CC(C)(C)[C@H](NC(=O)c1cccn2c(-c3ccc(NC(=O)Nc4ccccc4OC(F)(F)F)cc3)nnc12)C(=O)O.CC(C)[C@H](NC(=O)c1cccn2c(-c3ccc(NC(=O)Nc4ccccc4OC(F)(F)F)cc3)nnc12)C(=O)O.CCC(=O)Nc1ccc(-c2nnc3c(C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)cccn23)cc1.CCC(=O)Nc1ccc(-c2nnc3c(C(=O)N[C@H](C(C)=O)C(C)C)cccn23)cc1.CC[C@H](C)[C@H](NC(=O)c1cccn2c(-c3ccc(NC(=O)Nc4ccccc4OC(F)(F)F)cc3)nnc12)C(=O)O.COC(=O)Nc1ccc(-c2nnc3c(C(=O)N4CCC[C@H]4C(=O)O)cccn23)cc1.O=C(Nc1ccc(-c2nnc3c(C(=O)N[C@@H](CC4=CCC=N4)C(=O)O)cccn23)cc1)Nc1ccccc1OC(F)(F)F.O=C(Nc1ccc(-c2nnc3c(C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)cccn23)cc1)Nc1ccccc1OC(F)(F)F.O=C(Nc1ccc(-c2nnc3c(C(=O)N[C@H](C(=O)O)C4CCCCC4)cccn23)cc1)Nc1ccccc1OC(F)(F)F.O=C(Nc1ccc(-c2nnc3c(C(=O)N[C@H](C(=O)O)c4ccccc4)cccn23)cc1)Nc1ccccc1OC(F)(F)F.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;N-[(2R)-2,3-dihydroxybut-3-en-2-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3,3-dimethyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;N-[(3S)-2-hydroxyhex-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;methane;(2S)-1-[3-[4-(methoxycarbonylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]pyrrolidine-2-carboxylic acid;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]pentanoic acid;(2S)-2-phenyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;(2S)-3-(3H-pyrrol-5-yl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid?
The InChIKey is QVNBGDUTBCUYEM-TUBBWPSASA-N. The full InChI is InChI=1S/C30H23F3N6O6.C29H27F3N6O5.C29H21F3N6O5.C28H22F3N7O5.2C27H25F3N6O5.C27H25F3N6O4.C26H23F3N6O5.C25H21F3N6O5.C25H23N5O5.C22H25N5O3.C20H19N5O5.3CH4/c31-30(32,33)45-24-6-2-1-5-22(24)36-29(44)34-19-11-9-18(10-12-19)25-37-38-26-21(4-3-15-39(25)26)27(41)35-23(28(42)43)16-17-7-13-20(40)14-8-17;2*30-29(31,32)43-22-11-5-4-10-21(22)34-28(42)33-19-14-12-18(13-15-19)24-36-37-25-20(9-6-16-38(24)25)26(39)35-23(27(40)41)17-7-2-1-3-8-17;29-28(30,31)43-22-8-2-1-7-20(22)35-27(42)33-17-11-9-16(10-12-17)23-36-37-24-19(6-4-14-38(23)24)25(39)34-21(26(40)41)15-18-5-3-13-32-18;1-26(2,3)20(24(38)39)33-23(37)17-7-6-14-36-21(34-35-22(17)36)15-10-12-16(13-11-15)31-25(40)32-18-8-4-5-9-19(18)41-27(28,29)30;1-3-15(2)21(25(38)39)33-24(37)18-7-6-14-36-22(34-35-23(18)36)16-10-12-17(13-11-16)31-26(40)32-19-8-4-5-9-20(19)41-27(28,29)30;1-3-7-20(16(2)37)32-25(38)19-8-6-15-36-23(34-35-24(19)36)17-11-13-18(14-12-17)31-26(39)33-21-9-4-5-10-22(21)40-27(28,29)30;1-14(2)20(24(37)38)32-23(36)17-6-5-13-35-21(33-34-22(17)35)15-9-11-16(12-10-15)30-25(39)31-18-7-3-4-8-19(18)40-26(27,28)29;1-14(35)24(2,38)31-22(36)17-6-5-13-34-20(32-33-21(17)34)15-9-11-16(12-10-15)29-23(37)30-18-7-3-4-8-19(18)39-25(26,27)28;1-2-21(32)26-17-9-7-16(8-10-17)22-28-29-23-19(4-3-13-30(22)23)24(33)27-20(25(34)35)14-15-5-11-18(31)12-6-15;1-5-18(29)23-16-10-8-15(9-11-16)20-25-26-21-17(7-6-12-27(20)21)22(30)24-19(13(2)3)14(4)28;1-30-20(29)21-13-8-6-12(7-9-13)16-22-23-17-14(4-2-11-25(16)17)18(26)24-10-3-5-15(24)19(27)28;;;/h1-15,23,40H,16H2,(H,35,41)(H,42,43)(H2,34,36,44);4-6,9-17,23H,1-3,7-8H2,(H,35,39)(H,40,41)(H2,33,34,42);1-16,23H,(H,35,39)(H,40,41)(H2,33,34,42);1-2,4-14,21H,3,15H2,(H,34,39)(H,40,41)(H2,33,35,42);4-14,20H,1-3H3,(H,33,37)(H,38,39)(H2,31,32,40);4-15,21H,3H2,1-2H3,(H,33,37)(H,38,39)(H2,31,32,40);4-6,8-15,20,37H,2-3,7H2,1H3,(H,32,38)(H2,31,33,39);3-14,20H,1-2H3,(H,32,36)(H,37,38)(H2,30,31,39);3-13,35,38H,1H2,2H3,(H,31,36)(H2,29,30,37);3-13,20,31H,2,14H2,1H3,(H,26,32)(H,27,33)(H,34,35);6-13,19H,5H2,1-4H3,(H,23,29)(H,24,30);2,4,6-9,11,15H,3,5,10H2,1H3,(H,21,29)(H,27,28);3*1H4/t3*23-;21-;20-;15-,21-;2*20-;24-;20-;19-;15-;;;/m000010001000.../s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;N-[(2R)-2,3-dihydroxybut-3-en-2-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3,3-dimethyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;N-[(3S)-2-hydroxyhex-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;methane;(2S)-1-[3-[4-(methoxycarbonylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]pyrrolidine-2-carboxylic acid;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]pentanoic acid;(2S)-2-phenyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;(2S)-3-(3H-pyrrol-5-yl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid?
(2S)-2-cyclohexyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;N-[(2R)-2,3-dihydroxybut-3-en-2-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3,3-dimethyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;N-[(3S)-2-hydroxyhex-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;methane;(2S)-1-[3-[4-(methoxycarbonylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]pyrrolidine-2-carboxylic acid;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]pentanoic acid;(2S)-2-phenyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;(2S)-3-(3H-pyrrol-5-yl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid has a molecular weight of 6534.20 g/mol, XLogP of 56.75, 93 rotatable bonds, 46 hydrogen bond donors, and 86 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;N-[(2R)-2,3-dihydroxybut-3-en-2-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3,3-dimethyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;N-[(3S)-2-hydroxyhex-1-en-3-yl]-3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;(2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid;methane;(2S)-1-[3-[4-(methoxycarbonylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]pyrrolidine-2-carboxylic acid;N-[(3S)-2-methyl-4-oxopentan-3-yl]-3-[4-(propanoylamino)phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;(2S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]butanoic acid;(2S,3S)-3-methyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]pentanoic acid;(2S)-2-phenyl-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]acetic acid;(2S)-3-(3H-pyrrol-5-yl)-2-[[3-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 160530897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).