4-[(1S)-1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;5-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid;4-[(1S)-1-[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid

C193H169Cl2F6N51O38S — CID 157394475

IUPAC4-[(1S)-1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;5-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid;4-[(1S)-1-[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2ncnn12)c1ccc(C(=O)O)cc1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2ncnn12)c1ccc(C(=O)O)cc1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CN(c2c(N)c(=O)c2=O)CC3)nc2ncnn12)c1ccc(C(=O)O)cc1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2ncnn12)c1ccc(C(=O)O)cc1.Cc1cc(CNC(=O)c2cc(C(=O)NCC3CCC(C(=O)O)CC3)n3ncnc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C(=O)O)cc3)n3ncnc3n2)ccc1F.O=C(NCc1ccc(F)c(Cl)c1)c1cc(C(=O)NCC2CCC(C(=O)O)CC2)n2ncnc2n1.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)O)s4)n4nccc4n3)cc2N1
InChIInChI=1S/C30H26N8O6.C25H21N7O6.C24H21FN6O4.C23H18ClFN6O4.C23H18F2N6O4.C23H25FN6O4.C23H18N6O6S.C22H22ClFN6O4/c1-15(17-4-6-19(7-5-17)29(43)44)35-28(42)22-11-21(36-30-33-14-34-38(22)30)27(41)32-12-16-2-3-18-8-9-37(13-20(18)10-16)24-23(31)25(39)26(24)40;1-13(15-3-5-16(6-4-15)24(36)37)29-23(35)19-9-18(31-25-27-12-28-32(19)25)22(34)26-10-14-2-7-20-17(8-14)30-21(33)11-38-20;1-13-9-15(3-8-18(13)25)11-26-21(32)19-10-20(31-24(30-19)27-12-28-31)22(33)29-14(2)16-4-6-17(7-5-16)23(34)35;1-12(14-3-5-15(6-4-14)22(34)35)29-21(33)19-9-18(30-23-27-11-28-31(19)23)20(32)26-10-13-2-7-17(25)16(24)8-13;1-12(14-3-5-15(6-4-14)22(34)35)29-21(33)19-9-18(30-23-27-11-28-31(19)23)20(32)26-10-13-2-7-16(24)17(25)8-13;1-13-8-15(4-7-17(13)24)11-25-20(31)18-9-19(30-23(29-18)27-12-28-30)21(32)26-10-14-2-5-16(6-3-14)22(33)34;30-20-11-35-17-3-1-12(7-14(17)28-20)9-24-21(31)15-8-16(29-19(27-15)5-6-26-29)22(32)25-10-13-2-4-18(36-13)23(33)34;23-15-7-13(3-6-16(15)24)10-25-19(31)17-8-18(30-22(29-17)27-11-28-30)20(32)26-9-12-1-4-14(5-2-12)21(33)34/h2-7,10-11,14-15H,8-9,12-13,31H2,1H3,(H,32,41)(H,35,42)(H,43,44);2-9,12-13H,10-11H2,1H3,(H,26,34)(H,29,35)(H,30,33)(H,36,37);3-10,12,14H,11H2,1-2H3,(H,26,32)(H,29,33)(H,34,35);2*2-9,11-12H,10H2,1H3,(H,26,32)(H,29,33)(H,34,35);4,7-9,12,14,16H,2-3,5-6,10-11H2,1H3,(H,25,31)(H,26,32)(H,33,34);1-8H,9-11H2,(H,24,31)(H,25,32)(H,28,30)(H,33,34);3,6-8,11-12,14H,1-2,4-5,9-10H2,(H,25,31)(H,26,32)(H,33,34)/t15-;13-;14-;2*12-;;;/m00000.../s1
InChIKeyBMKDZJZOWQEWON-YGNRWYFBSA-N
MW4027.75 g/mol
LogP17.08
Rot. Bonds57

About 4-[(1S)-1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;5-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid;4-[(1S)-1-[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;5-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid;4-[(1S)-1-[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 157394475) has the molecular formula C193H169Cl2F6N51O38S and a molecular weight of 4027.75 g/mol. Its IUPAC name is 4-[(1S)-1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;5-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid;4-[(1S)-1-[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;5-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid;4-[(1S)-1-[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid
PubChem CID157394475
Molecular FormulaC193H169Cl2F6N51O38S
Molecular Weight4027.75 g/mol
Exact Mass4024.19
IUPAC Name4-[(1S)-1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;5-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid;4-[(1S)-1-[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2ncnn12)c1ccc(C(=O)O)cc1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2ncnn12)c1ccc(C(=O)O)cc1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CN(c2c(N)c(=O)c2=O)CC3)nc2ncnn12)c1ccc(C(=O)O)cc1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2ncnn12)c1ccc(C(=O)O)cc1.Cc1cc(CNC(=O)c2cc(C(=O)NCC3CCC(C(=O)O)CC3)n3ncnc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C(=O)O)cc3)n3ncnc3n2)ccc1F.O=C(NCc1ccc(F)c(Cl)c1)c1cc(C(=O)NCC2CCC(C(=O)O)CC2)n2ncnc2n1.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)O)s4)n4nccc4n3)cc2N1
InChIInChI=1S/C30H26N8O6.C25H21N7O6.C24H21FN6O4.C23H18ClFN6O4.C23H18F2N6O4.C23H25FN6O4.C23H18N6O6S.C22H22ClFN6O4/c1-15(17-4-6-19(7-5-17)29(43)44)35-28(42)22-11-21(36-30-33-14-34-38(22)30)27(41)32-12-16-2-3-18-8-9-37(13-20(18)10-16)24-23(31)25(39)26(24)40;1-13(15-3-5-16(6-4-15)24(36)37)29-23(35)19-9-18(31-25-27-12-28-32(19)25)22(34)26-10-14-2-7-20-17(8-14)30-21(33)11-38-20;1-13-9-15(3-8-18(13)25)11-26-21(32)19-10-20(31-24(30-19)27-12-28-31)22(33)29-14(2)16-4-6-17(7-5-16)23(34)35;1-12(14-3-5-15(6-4-14)22(34)35)29-21(33)19-9-18(30-23-27-11-28-31(19)23)20(32)26-10-13-2-7-17(25)16(24)8-13;1-12(14-3-5-15(6-4-14)22(34)35)29-21(33)19-9-18(30-23-27-11-28-31(19)23)20(32)26-10-13-2-7-16(24)17(25)8-13;1-13-8-15(4-7-17(13)24)11-25-20(31)18-9-19(30-23(29-18)27-12-28-30)21(32)26-10-14-2-5-16(6-3-14)22(33)34;30-20-11-35-17-3-1-12(7-14(17)28-20)9-24-21(31)15-8-16(29-19(27-15)5-6-26-29)22(32)25-10-13-2-4-18(36-13)23(33)34;23-15-7-13(3-6-16(15)24)10-25-19(31)17-8-18(30-22(29-17)27-11-28-30)20(32)26-9-12-1-4-14(5-2-12)21(33)34/h2-7,10-11,14-15H,8-9,12-13,31H2,1H3,(H,32,41)(H,35,42)(H,43,44);2-9,12-13H,10-11H2,1H3,(H,26,34)(H,29,35)(H,30,33)(H,36,37);3-10,12,14H,11H2,1-2H3,(H,26,32)(H,29,33)(H,34,35);2*2-9,11-12H,10H2,1H3,(H,26,32)(H,29,33)(H,34,35);4,7-9,12,14,16H,2-3,5-6,10-11H2,1H3,(H,25,31)(H,26,32)(H,33,34);1-8H,9-11H2,(H,24,31)(H,25,32)(H,28,30)(H,33,34);3,6-8,11-12,14H,1-2,4-5,9-10H2,(H,25,31)(H,26,32)(H,33,34)/t15-;13-;14-;2*12-;;;/m00000.../s1
InChIKeyBMKDZJZOWQEWON-YGNRWYFBSA-N
XLogP17.08
TPSA1235.81 Ų
H-Bond Donors27
H-Bond Acceptors64
Rotatable Bonds57
Heavy Atoms291
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004027.75
LogP ≤ 517.08
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1064

Analyze 4-[(1S)-1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;5-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid;4-[(1S)-1-[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 157057769
CID 157057769
CID 157116233
CID 157116233
CID 157124869
CID 157124869
CID 157257300
CID 157257300
CID 157264906
CID 157264906
CID 157268887
CID 157268887
7-N-[(4-acetylphenyl)methyl]-5-N-[(3-chloro-4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetylphenyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetylphenyl)methyl]-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetylphenyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetylphenyl)methyl]-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetylphenyl)methyl]-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetylphenyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 157273992
CID 157279989
CID 157279989
CID 157284297
CID 157284297
CID 157289626
CID 157289626
CID 157289956
CID 157289956
CID 157352090
CID 157352090

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;5-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid;4-[(1S)-1-[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;5-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid;4-[(1S)-1-[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid (CID 157394475) is 4-[(1S)-1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;5-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid;4-[(1S)-1-[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;5-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid;4-[(1S)-1-[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;5-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid;4-[(1S)-1-[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2ncnn12)c1ccc(C(=O)O)cc1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)nc2ncnn12)c1ccc(C(=O)O)cc1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)CN(c2c(N)c(=O)c2=O)CC3)nc2ncnn12)c1ccc(C(=O)O)cc1.C[C@H](NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2ncnn12)c1ccc(C(=O)O)cc1.Cc1cc(CNC(=O)c2cc(C(=O)NCC3CCC(C(=O)O)CC3)n3ncnc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)N[C@@H](C)c3ccc(C(=O)O)cc3)n3ncnc3n2)ccc1F.O=C(NCc1ccc(F)c(Cl)c1)c1cc(C(=O)NCC2CCC(C(=O)O)CC2)n2ncnc2n1.O=C1COc2ccc(CNC(=O)c3cc(C(=O)NCc4ccc(C(=O)O)s4)n4nccc4n3)cc2N1.
What is the InChIKey of 4-[(1S)-1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;5-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid;4-[(1S)-1-[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is BMKDZJZOWQEWON-YGNRWYFBSA-N. The full InChI is InChI=1S/C30H26N8O6.C25H21N7O6.C24H21FN6O4.C23H18ClFN6O4.C23H18F2N6O4.C23H25FN6O4.C23H18N6O6S.C22H22ClFN6O4/c1-15(17-4-6-19(7-5-17)29(43)44)35-28(42)22-11-21(36-30-33-14-34-38(22)30)27(41)32-12-16-2-3-18-8-9-37(13-20(18)10-16)24-23(31)25(39)26(24)40;1-13(15-3-5-16(6-4-15)24(36)37)29-23(35)19-9-18(31-25-27-12-28-32(19)25)22(34)26-10-14-2-7-20-17(8-14)30-21(33)11-38-20;1-13-9-15(3-8-18(13)25)11-26-21(32)19-10-20(31-24(30-19)27-12-28-31)22(33)29-14(2)16-4-6-17(7-5-16)23(34)35;1-12(14-3-5-15(6-4-14)22(34)35)29-21(33)19-9-18(30-23-27-11-28-31(19)23)20(32)26-10-13-2-7-17(25)16(24)8-13;1-12(14-3-5-15(6-4-14)22(34)35)29-21(33)19-9-18(30-23-27-11-28-31(19)23)20(32)26-10-13-2-7-16(24)17(25)8-13;1-13-8-15(4-7-17(13)24)11-25-20(31)18-9-19(30-23(29-18)27-12-28-30)21(32)26-10-14-2-5-16(6-3-14)22(33)34;30-20-11-35-17-3-1-12(7-14(17)28-20)9-24-21(31)15-8-16(29-19(27-15)5-6-26-29)22(32)25-10-13-2-4-18(36-13)23(33)34;23-15-7-13(3-6-16(15)24)10-25-19(31)17-8-18(30-22(29-17)27-11-28-30)20(32)26-9-12-1-4-14(5-2-12)21(33)34/h2-7,10-11,14-15H,8-9,12-13,31H2,1H3,(H,32,41)(H,35,42)(H,43,44);2-9,12-13H,10-11H2,1H3,(H,26,34)(H,29,35)(H,30,33)(H,36,37);3-10,12,14H,11H2,1-2H3,(H,26,32)(H,29,33)(H,34,35);2*2-9,11-12H,10H2,1H3,(H,26,32)(H,29,33)(H,34,35);4,7-9,12,14,16H,2-3,5-6,10-11H2,1H3,(H,25,31)(H,26,32)(H,33,34);1-8H,9-11H2,(H,24,31)(H,25,32)(H,28,30)(H,33,34);3,6-8,11-12,14H,1-2,4-5,9-10H2,(H,25,31)(H,26,32)(H,33,34)/t15-;13-;14-;2*12-;;;/m00000.../s1.
What are the key properties of 4-[(1S)-1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;5-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid;4-[(1S)-1-[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;5-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid;4-[(1S)-1-[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 4027.75 g/mol, XLogP of 17.08, 57 rotatable bonds, 27 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[5-[[2-(2-amino-3,4-dioxocyclobuten-1-yl)-3,4-dihydro-1H-isoquinolin-7-yl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;4-[(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[(1S)-1-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid;4-[[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid;5-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid;4-[(1S)-1-[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 157394475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).