(1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[3-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-4-methyl-1-[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C184H151ClF10N40O34 — CID 157284297

IUPAC(1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[3-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-4-methyl-1-[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2nncn12.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)nc2nncn12.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2nncn12.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)OC(F)(F)C(F)(F)O3)nc2c(F)cnn12.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)OCCO3)nc2c(F)cnn12.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)n3cnnc3n2)ccc1F.O=C(O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)nc2ccnn12
InChIInChI=1S/C28H20F5N5O6.C28H24FN5O6.C27H23N7O6.C26H23FN6O4.C25H20ClFN6O4.C25H21FN6O4.C25H20FN5O4/c1-12-14-5-6-18(16(14)4-3-15(12)26(41)42)37-25(40)20-9-19(36-23-17(29)11-35-38(20)23)24(39)34-10-13-2-7-21-22(8-13)44-28(32,33)27(30,31)43-21;1-14-16-5-6-20(18(16)4-3-17(14)28(37)38)33-27(36)22-11-21(32-25-19(29)13-31-34(22)25)26(35)30-12-15-2-7-23-24(10-15)40-9-8-39-23;1-13-15-5-6-18(17(15)4-3-16(13)26(38)39)31-25(37)21-9-20(32-27-33-29-12-34(21)27)24(36)28-10-14-2-7-22-19(8-14)30-23(35)11-40-22;1-13-9-15(3-7-19(13)27)11-28-23(34)21-10-22(33-12-29-32-26(33)31-21)24(35)30-20-8-6-16-14(2)17(25(36)37)4-5-18(16)20;1-12-14-5-7-19(16(14)4-3-15(12)24(36)37)30-23(35)21-9-20(31-25-32-29-11-33(21)25)22(34)28-10-13-2-6-18(27)17(26)8-13;1-13-16-8-9-19(18(16)7-6-17(13)24(35)36)29-23(34)21-10-20(30-25-31-28-12-32(21)25)22(33)27-11-14-2-4-15(26)5-3-14;26-17-5-1-14(2-6-17)13-27-23(32)20-12-21(31-22(29-20)9-10-28-31)24(33)30-19-8-4-15-11-16(25(34)35)3-7-18(15)19/h2-4,7-9,11,18H,5-6,10H2,1H3,(H,34,39)(H,37,40)(H,41,42);2-4,7,10-11,13,20H,5-6,8-9,12H2,1H3,(H,30,35)(H,33,36)(H,37,38);2-4,7-9,12,18H,5-6,10-11H2,1H3,(H,28,36)(H,30,35)(H,31,37)(H,38,39);3-5,7,9-10,12,20H,6,8,11H2,1-2H3,(H,28,34)(H,30,35)(H,36,37);2-4,6,8-9,11,19H,5,7,10H2,1H3,(H,28,34)(H,30,35)(H,36,37);2-7,10,12,19H,8-9,11H2,1H3,(H,27,33)(H,29,34)(H,35,36);1-3,5-7,9-12,19H,4,8,13H2,(H,27,32)(H,30,33)(H,34,35)/t18-;20-;18-;20-;3*19-/m0000000/s1
InChIKeyBAAQRPSSWOWEHO-CUPORNIQSA-N
MW3691.91 g/mol
LogP20.71
Rot. Bonds42

About (1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[3-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-4-methyl-1-[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[3-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-4-methyl-1-[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 157284297) has the molecular formula C184H151ClF10N40O34 and a molecular weight of 3691.91 g/mol. Its IUPAC name is (1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[3-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-4-methyl-1-[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[3-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-4-methyl-1-[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID157284297
Molecular FormulaC184H151ClF10N40O34
Molecular Weight3691.91 g/mol
Exact Mass3689.08
IUPAC Name(1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[3-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-4-methyl-1-[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2nncn12.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)nc2nncn12.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2nncn12.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)OC(F)(F)C(F)(F)O3)nc2c(F)cnn12.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)OCCO3)nc2c(F)cnn12.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)n3cnnc3n2)ccc1F.O=C(O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)nc2ccnn12
InChIInChI=1S/C28H20F5N5O6.C28H24FN5O6.C27H23N7O6.C26H23FN6O4.C25H20ClFN6O4.C25H21FN6O4.C25H20FN5O4/c1-12-14-5-6-18(16(14)4-3-15(12)26(41)42)37-25(40)20-9-19(36-23-17(29)11-35-38(20)23)24(39)34-10-13-2-7-21-22(8-13)44-28(32,33)27(30,31)43-21;1-14-16-5-6-20(18(16)4-3-17(14)28(37)38)33-27(36)22-11-21(32-25-19(29)13-31-34(22)25)26(35)30-12-15-2-7-23-24(10-15)40-9-8-39-23;1-13-15-5-6-18(17(15)4-3-16(13)26(38)39)31-25(37)21-9-20(32-27-33-29-12-34(21)27)24(36)28-10-14-2-7-22-19(8-14)30-23(35)11-40-22;1-13-9-15(3-7-19(13)27)11-28-23(34)21-10-22(33-12-29-32-26(33)31-21)24(35)30-20-8-6-16-14(2)17(25(36)37)4-5-18(16)20;1-12-14-5-7-19(16(14)4-3-15(12)24(36)37)30-23(35)21-9-20(31-25-32-29-11-33(21)25)22(34)28-10-13-2-6-18(27)17(26)8-13;1-13-16-8-9-19(18(16)7-6-17(13)24(35)36)29-23(34)21-10-20(30-25-31-28-12-32(21)25)22(33)27-11-14-2-4-15(26)5-3-14;26-17-5-1-14(2-6-17)13-27-23(32)20-12-21(31-22(29-20)9-10-28-31)24(33)30-19-8-4-15-11-16(25(34)35)3-7-18(15)19/h2-4,7-9,11,18H,5-6,10H2,1H3,(H,34,39)(H,37,40)(H,41,42);2-4,7,10-11,13,20H,5-6,8-9,12H2,1H3,(H,30,35)(H,33,36)(H,37,38);2-4,7-9,12,18H,5-6,10-11H2,1H3,(H,28,36)(H,30,35)(H,31,37)(H,38,39);3-5,7,9-10,12,20H,6,8,11H2,1-2H3,(H,28,34)(H,30,35)(H,36,37);2-4,6,8-9,11,19H,5,7,10H2,1H3,(H,28,34)(H,30,35)(H,36,37);2-7,10,12,19H,8-9,11H2,1H3,(H,27,33)(H,29,34)(H,35,36);1-3,5-7,9-12,19H,4,8,13H2,(H,27,32)(H,30,33)(H,34,35)/t18-;20-;18-;20-;3*19-/m0000000/s1
InChIKeyBAAQRPSSWOWEHO-CUPORNIQSA-N
XLogP20.71
TPSA1006.64 Ų
H-Bond Donors22
H-Bond Acceptors52
Rotatable Bonds42
Heavy Atoms269
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003691.91
LogP ≤ 520.71
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1052

Analyze (1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[3-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-4-methyl-1-[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[3-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-4-methyl-1-[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[3-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-4-methyl-1-[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 157284297) is (1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[3-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-4-methyl-1-[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[3-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-4-methyl-1-[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[3-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-4-methyl-1-[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)nc2nncn12.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)nc2nncn12.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2nncn12.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)OC(F)(F)C(F)(F)O3)nc2c(F)cnn12.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)OCCO3)nc2c(F)cnn12.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)n3cnnc3n2)ccc1F.O=C(O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)nc2ccnn12.
What is the InChIKey of (1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[3-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-4-methyl-1-[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is BAAQRPSSWOWEHO-CUPORNIQSA-N. The full InChI is InChI=1S/C28H20F5N5O6.C28H24FN5O6.C27H23N7O6.C26H23FN6O4.C25H20ClFN6O4.C25H21FN6O4.C25H20FN5O4/c1-12-14-5-6-18(16(14)4-3-15(12)26(41)42)37-25(40)20-9-19(36-23-17(29)11-35-38(20)23)24(39)34-10-13-2-7-21-22(8-13)44-28(32,33)27(30,31)43-21;1-14-16-5-6-20(18(16)4-3-17(14)28(37)38)33-27(36)22-11-21(32-25-19(29)13-31-34(22)25)26(35)30-12-15-2-7-23-24(10-15)40-9-8-39-23;1-13-15-5-6-18(17(15)4-3-16(13)26(38)39)31-25(37)21-9-20(32-27-33-29-12-34(21)27)24(36)28-10-14-2-7-22-19(8-14)30-23(35)11-40-22;1-13-9-15(3-7-19(13)27)11-28-23(34)21-10-22(33-12-29-32-26(33)31-21)24(35)30-20-8-6-16-14(2)17(25(36)37)4-5-18(16)20;1-12-14-5-7-19(16(14)4-3-15(12)24(36)37)30-23(35)21-9-20(31-25-32-29-11-33(21)25)22(34)28-10-13-2-6-18(27)17(26)8-13;1-13-16-8-9-19(18(16)7-6-17(13)24(35)36)29-23(34)21-10-20(30-25-31-28-12-32(21)25)22(33)27-11-14-2-4-15(26)5-3-14;26-17-5-1-14(2-6-17)13-27-23(32)20-12-21(31-22(29-20)9-10-28-31)24(33)30-19-8-4-15-11-16(25(34)35)3-7-18(15)19/h2-4,7-9,11,18H,5-6,10H2,1H3,(H,34,39)(H,37,40)(H,41,42);2-4,7,10-11,13,20H,5-6,8-9,12H2,1H3,(H,30,35)(H,33,36)(H,37,38);2-4,7-9,12,18H,5-6,10-11H2,1H3,(H,28,36)(H,30,35)(H,31,37)(H,38,39);3-5,7,9-10,12,20H,6,8,11H2,1-2H3,(H,28,34)(H,30,35)(H,36,37);2-4,6,8-9,11,19H,5,7,10H2,1H3,(H,28,34)(H,30,35)(H,36,37);2-7,10,12,19H,8-9,11H2,1H3,(H,27,33)(H,29,34)(H,35,36);1-3,5-7,9-12,19H,4,8,13H2,(H,27,32)(H,30,33)(H,34,35)/t18-;20-;18-;20-;3*19-/m0000000/s1.
What are the key properties of (1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[3-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-4-methyl-1-[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[3-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-4-methyl-1-[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 3691.91 g/mol, XLogP of 20.71, 42 rotatable bonds, 22 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-1-[[3-fluoro-5-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1S)-4-methyl-1-[[7-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[4,3-a]pyrimidine-5-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 157284297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).