(1S)-1-[[5-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1R,2R)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid;7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid);(1S)-1-[[5-[(5-isocyanothiophen-2-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C172H138Cl2F6N44O34S4 — CID 161458970

IUPAC(1S)-1-[[5-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1R,2R)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid;7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid);(1S)-1-[[5-[(5-isocyanothiophen-2-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3nonc3c2)nc2ncnn12.Cc1cc(CNC(=O)c2cc(C(=O)NC3CS(=O)(=O)c4c3ccc(Cl)c4C)n3nccc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)NC3CS(=O)(=O)c4cc(C(=O)O)ccc43)n3ncnc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)NC3CS(=O)(=O)c4cc(C(=O)O)ccc43)n3ncnc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)nc3nnnn23)ccc1F.O=C(O)c1ccc2c(c1)C[C@@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)n2ncc(F)c2n1.[C-]#[N+]c1ccc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)n3ncnc3n2)s1
InChIInChI=1S/C25H18ClF2N5O5.C25H21ClFN5O4S.C25H22FN7O4.C25H20N8O5.2C24H19FN6O6S.C24H19N7O4S/c26-15-5-11(1-4-16(15)27)9-29-24(36)19-8-18(31-22-17(28)10-30-33(19)22)23(35)32-21-14-3-2-12(25(37)38)6-13(14)7-20(21)34;1-13-9-15(3-6-18(13)27)11-28-24(33)19-10-21(32-22(30-19)7-8-29-32)25(34)31-20-12-37(35,36)23-14(2)17(26)5-4-16(20)23;1-12-9-14(3-7-18(12)26)11-27-23(35)21-10-20(29-25-30-31-32-33(21)25)22(34)28-19-8-6-15-13(2)16(24(36)37)4-5-17(15)19;1-12-14-5-7-17(16(14)4-3-15(12)24(36)37)29-23(35)21-9-20(30-25-27-11-28-33(21)25)22(34)26-10-13-2-6-18-19(8-13)32-38-31-18;2*1-12-6-13(2-5-16(12)25)9-26-21(32)17-8-19(31-24(30-17)27-11-28-31)22(33)29-18-10-38(36,37)20-7-14(23(34)35)3-4-15(18)20;1-12-14-6-7-17(16(14)5-4-15(12)23(34)35)29-22(33)19-9-18(30-24-27-11-28-31(19)24)21(32)26-10-13-3-8-20(25-2)36-13/h1-6,8,10,20-21,34H,7,9H2,(H,29,36)(H,32,35)(H,37,38);3-10,20H,11-12H2,1-2H3,(H,28,33)(H,31,34);3-5,7,9-10,19H,6,8,11H2,1-2H3,(H,27,35)(H,28,34)(H,36,37);2-4,6,8-9,11,17H,5,7,10H2,1H3,(H,26,34)(H,29,35)(H,36,37);2*2-8,11,18H,9-10H2,1H3,(H,26,32)(H,29,33)(H,34,35);3-5,8-9,11,17H,6-7,10H2,1H3,(H,26,32)(H,29,33)(H,34,35)/t20-,21-;;19-;17-;;;17-/m1.00..0/s1
InChIKeyWBNTXQBIUBVAKI-KZJXTDASSA-N
MW3678.43 g/mol
LogP16.35
Rot. Bonds41

About (1S)-1-[[5-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1R,2R)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid;7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid);(1S)-1-[[5-[(5-isocyanothiophen-2-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[5-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1R,2R)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid;7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid);(1S)-1-[[5-[(5-isocyanothiophen-2-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 161458970) has the molecular formula C172H138Cl2F6N44O34S4 and a molecular weight of 3678.43 g/mol. Its IUPAC name is (1S)-1-[[5-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1R,2R)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid;7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid);(1S)-1-[[5-[(5-isocyanothiophen-2-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[5-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1R,2R)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid;7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid);(1S)-1-[[5-[(5-isocyanothiophen-2-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID161458970
Molecular FormulaC172H138Cl2F6N44O34S4
Molecular Weight3678.43 g/mol
Exact Mass3674.86
IUPAC Name(1S)-1-[[5-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1R,2R)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid;7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid);(1S)-1-[[5-[(5-isocyanothiophen-2-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3nonc3c2)nc2ncnn12.Cc1cc(CNC(=O)c2cc(C(=O)NC3CS(=O)(=O)c4c3ccc(Cl)c4C)n3nccc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)NC3CS(=O)(=O)c4cc(C(=O)O)ccc43)n3ncnc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)NC3CS(=O)(=O)c4cc(C(=O)O)ccc43)n3ncnc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)nc3nnnn23)ccc1F.O=C(O)c1ccc2c(c1)C[C@@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)n2ncc(F)c2n1.[C-]#[N+]c1ccc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)n3ncnc3n2)s1
InChIInChI=1S/C25H18ClF2N5O5.C25H21ClFN5O4S.C25H22FN7O4.C25H20N8O5.2C24H19FN6O6S.C24H19N7O4S/c26-15-5-11(1-4-16(15)27)9-29-24(36)19-8-18(31-22-17(28)10-30-33(19)22)23(35)32-21-14-3-2-12(25(37)38)6-13(14)7-20(21)34;1-13-9-15(3-6-18(13)27)11-28-24(33)19-10-21(32-22(30-19)7-8-29-32)25(34)31-20-12-37(35,36)23-14(2)17(26)5-4-16(20)23;1-12-9-14(3-7-18(12)26)11-27-23(35)21-10-20(29-25-30-31-32-33(21)25)22(34)28-19-8-6-15-13(2)16(24(36)37)4-5-17(15)19;1-12-14-5-7-17(16(14)4-3-15(12)24(36)37)29-23(35)21-9-20(30-25-27-11-28-33(21)25)22(34)26-10-13-2-6-18-19(8-13)32-38-31-18;2*1-12-6-13(2-5-16(12)25)9-26-21(32)17-8-19(31-24(30-17)27-11-28-31)22(33)29-18-10-38(36,37)20-7-14(23(34)35)3-4-15(18)20;1-12-14-6-7-17(16(14)5-4-15(12)23(34)35)29-22(33)19-9-18(30-24-27-11-28-31(19)24)21(32)26-10-13-3-8-20(25-2)36-13/h1-6,8,10,20-21,34H,7,9H2,(H,29,36)(H,32,35)(H,37,38);3-10,20H,11-12H2,1-2H3,(H,28,33)(H,31,34);3-5,7,9-10,19H,6,8,11H2,1-2H3,(H,27,35)(H,28,34)(H,36,37);2-4,6,8-9,11,17H,5,7,10H2,1H3,(H,26,34)(H,29,35)(H,36,37);2*2-8,11,18H,9-10H2,1H3,(H,26,32)(H,29,33)(H,34,35);3-5,8-9,11,17H,6-7,10H2,1H3,(H,26,32)(H,29,33)(H,34,35)/t20-,21-;;19-;17-;;;17-/m1.00..0/s1
InChIKeyWBNTXQBIUBVAKI-KZJXTDASSA-N
XLogP16.35
TPSA1085.80 Ų
H-Bond Donors21
H-Bond Acceptors58
Rotatable Bonds41
Heavy Atoms262
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003678.43
LogP ≤ 516.35
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1058

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (1S)-1-[[5-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1R,2R)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid;7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid);(1S)-1-[[5-[(5-isocyanothiophen-2-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-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-[[5-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1R,2R)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid;7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid);(1S)-1-[[5-[(5-isocyanothiophen-2-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[5-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1R,2R)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid;7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid);(1S)-1-[[5-[(5-isocyanothiophen-2-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 161458970) is (1S)-1-[[5-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1R,2R)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid;7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid);(1S)-1-[[5-[(5-isocyanothiophen-2-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[5-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1R,2R)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid;7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid);(1S)-1-[[5-[(5-isocyanothiophen-2-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[5-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1R,2R)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid;7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid);(1S)-1-[[5-[(5-isocyanothiophen-2-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3nonc3c2)nc2ncnn12.Cc1cc(CNC(=O)c2cc(C(=O)NC3CS(=O)(=O)c4c3ccc(Cl)c4C)n3nccc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)NC3CS(=O)(=O)c4cc(C(=O)O)ccc43)n3ncnc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)NC3CS(=O)(=O)c4cc(C(=O)O)ccc43)n3ncnc3n2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)nc3nnnn23)ccc1F.O=C(O)c1ccc2c(c1)C[C@@H](O)[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(Cl)c2)n2ncc(F)c2n1.[C-]#[N+]c1ccc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)n3ncnc3n2)s1.
What is the InChIKey of (1S)-1-[[5-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1R,2R)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid;7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid);(1S)-1-[[5-[(5-isocyanothiophen-2-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is WBNTXQBIUBVAKI-KZJXTDASSA-N. The full InChI is InChI=1S/C25H18ClF2N5O5.C25H21ClFN5O4S.C25H22FN7O4.C25H20N8O5.2C24H19FN6O6S.C24H19N7O4S/c26-15-5-11(1-4-16(15)27)9-29-24(36)19-8-18(31-22-17(28)10-30-33(19)22)23(35)32-21-14-3-2-12(25(37)38)6-13(14)7-20(21)34;1-13-9-15(3-6-18(13)27)11-28-24(33)19-10-21(32-22(30-19)7-8-29-32)25(34)31-20-12-37(35,36)23-14(2)17(26)5-4-16(20)23;1-12-9-14(3-7-18(12)26)11-27-23(35)21-10-20(29-25-30-31-32-33(21)25)22(34)28-19-8-6-15-13(2)16(24(36)37)4-5-17(15)19;1-12-14-5-7-17(16(14)4-3-15(12)24(36)37)29-23(35)21-9-20(30-25-27-11-28-33(21)25)22(34)26-10-13-2-6-18-19(8-13)32-38-31-18;2*1-12-6-13(2-5-16(12)25)9-26-21(32)17-8-19(31-24(30-17)27-11-28-31)22(33)29-18-10-38(36,37)20-7-14(23(34)35)3-4-15(18)20;1-12-14-6-7-17(16(14)5-4-15(12)23(34)35)29-22(33)19-9-18(30-24-27-11-28-31(19)24)21(32)26-10-13-3-8-20(25-2)36-13/h1-6,8,10,20-21,34H,7,9H2,(H,29,36)(H,32,35)(H,37,38);3-10,20H,11-12H2,1-2H3,(H,28,33)(H,31,34);3-5,7,9-10,19H,6,8,11H2,1-2H3,(H,27,35)(H,28,34)(H,36,37);2-4,6,8-9,11,17H,5,7,10H2,1H3,(H,26,34)(H,29,35)(H,36,37);2*2-8,11,18H,9-10H2,1H3,(H,26,32)(H,29,33)(H,34,35);3-5,8-9,11,17H,6-7,10H2,1H3,(H,26,32)(H,29,33)(H,34,35)/t20-,21-;;19-;17-;;;17-/m1.00..0/s1.
What are the key properties of (1S)-1-[[5-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1R,2R)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid;7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid);(1S)-1-[[5-[(5-isocyanothiophen-2-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[5-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1R,2R)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid;7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid);(1S)-1-[[5-[(5-isocyanothiophen-2-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 3678.43 g/mol, XLogP of 16.35, 41 rotatable bonds, 21 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[5-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;(1R,2R)-1-[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylic acid;7-N-(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;bis(3-[[5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,1-dioxo-2,3-dihydro-1-benzothiophene-6-carboxylic acid);(1S)-1-[[5-[(5-isocyanothiophen-2-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 161458970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).