N-[6-(3-acetylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;(7R)-7-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;1-[4-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]cyclohexyl]ethanone;1-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone;4-hydroxy-1-methyl-N-(2-oxopropyl)-7-phenoxyisoquinoline-3-carboxamide

C148H145F9N22O21S2 — CID 172929616

IUPACN-[6-(3-acetylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;(7R)-7-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;1-[4-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]cyclohexyl]ethanone;1-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone;4-hydroxy-1-methyl-N-(2-oxopropyl)-7-phenoxyisoquinoline-3-carboxamide
SMILESCC(=O)C1CCC(CN2CCC[C@H](N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(C)n3)c3cc(C)cc(C)c32)CC1.CC(=O)CNC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O.CC(=O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1.CC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1.CO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CSC12)c1cnc(N)s1.COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O
InChIInChI=1S/C32H38F6N6O.C32H35N5O5.C25H20F2N2O4.C23H23N5O5S2.C20H18N2O4.C16H11FN2O2/c1-19-12-20(2)29-27(13-19)28(6-5-11-43(29)17-22-7-9-24(10-8-22)21(3)45)44(30-39-41-42(4)40-30)18-23-14-25(31(33,34)35)16-26(15-23)32(36,37)38;1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22;1-14-6-9-21(28-22(14)17-5-3-4-16(12-17)15(2)30)29-23(31)24(10-11-24)18-7-8-19-20(13-18)33-25(26,27)32-19;1-33-26-18(17-9-25-23(24)35-17)16(29)8-14-20(30)28-19(22(31)32)13(11-34-21(14)28)10-27-7-3-5-12-4-2-6-15(12)27;1-12(23)11-21-20(25)18-19(24)16-9-8-15(10-17(16)13(2)22-18)26-14-6-4-3-5-7-14;1-10(20)11-5-4-6-12(9-11)15-18-16(21-19-15)13-7-2-3-8-14(13)17/h12-16,22,24,28H,5-11,17-18H2,1-4H3;5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41);3-9,12-13H,10-11H2,1-2H3,(H,28,29,31);3,5,7,9,14,21H,2,4,6,8,10-11H2,1H3,(H2-,24,25,26,31,32);3-10,24H,11H2,1-2H3,(H,21,25);2-9H,1H3/t22?,24?,28-;20-,26-;;14-,21?;;/m00.1../s1
InChIKeyCKXBUUFBJZKAFV-MRZAWWELSA-N
MW2803.04 g/mol
LogP24.17
Rot. Bonds39

About N-[6-(3-acetylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;(7R)-7-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;1-[4-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]cyclohexyl]ethanone;1-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone;4-hydroxy-1-methyl-N-(2-oxopropyl)-7-phenoxyisoquinoline-3-carboxamide

N-[6-(3-acetylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;(7R)-7-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;1-[4-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]cyclohexyl]ethanone;1-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone;4-hydroxy-1-methyl-N-(2-oxopropyl)-7-phenoxyisoquinoline-3-carboxamide (PubChem CID 172929616) has the molecular formula C148H145F9N22O21S2 and a molecular weight of 2803.04 g/mol. Its IUPAC name is N-[6-(3-acetylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;(7R)-7-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;1-[4-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]cyclohexyl]ethanone;1-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone;4-hydroxy-1-methyl-N-(2-oxopropyl)-7-phenoxyisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[6-(3-acetylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;(7R)-7-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;1-[4-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]cyclohexyl]ethanone;1-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone;4-hydroxy-1-methyl-N-(2-oxopropyl)-7-phenoxyisoquinoline-3-carboxamide
PubChem CID172929616
Molecular FormulaC148H145F9N22O21S2
Molecular Weight2803.04 g/mol
Exact Mass2801.03
IUPAC NameN-[6-(3-acetylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;(7R)-7-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;1-[4-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]cyclohexyl]ethanone;1-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone;4-hydroxy-1-methyl-N-(2-oxopropyl)-7-phenoxyisoquinoline-3-carboxamide
SMILESCC(=O)C1CCC(CN2CCC[C@H](N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(C)n3)c3cc(C)cc(C)c32)CC1.CC(=O)CNC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O.CC(=O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1.CC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1.CO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CSC12)c1cnc(N)s1.COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O
InChIInChI=1S/C32H38F6N6O.C32H35N5O5.C25H20F2N2O4.C23H23N5O5S2.C20H18N2O4.C16H11FN2O2/c1-19-12-20(2)29-27(13-19)28(6-5-11-43(29)17-22-7-9-24(10-8-22)21(3)45)44(30-39-41-42(4)40-30)18-23-14-25(31(33,34)35)16-26(15-23)32(36,37)38;1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22;1-14-6-9-21(28-22(14)17-5-3-4-16(12-17)15(2)30)29-23(31)24(10-11-24)18-7-8-19-20(13-18)33-25(26,27)32-19;1-33-26-18(17-9-25-23(24)35-17)16(29)8-14-20(30)28-19(22(31)32)13(11-34-21(14)28)10-27-7-3-5-12-4-2-6-15(12)27;1-12(23)11-21-20(25)18-19(24)16-9-8-15(10-17(16)13(2)22-18)26-14-6-4-3-5-7-14;1-10(20)11-5-4-6-12(9-11)15-18-16(21-19-15)13-7-2-3-8-14(13)17/h12-16,22,24,28H,5-11,17-18H2,1-4H3;5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41);3-9,12-13H,10-11H2,1-2H3,(H,28,29,31);3,5,7,9,14,21H,2,4,6,8,10-11H2,1H3,(H2-,24,25,26,31,32);3-10,24H,11H2,1-2H3,(H,21,25);2-9H,1H3/t22?,24?,28-;20-,26-;;14-,21?;;/m00.1../s1
InChIKeyCKXBUUFBJZKAFV-MRZAWWELSA-N
XLogP24.17
TPSA595.70 Ų
H-Bond Donors8
H-Bond Acceptors37
Rotatable Bonds39
Heavy Atoms202
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002803.04
LogP ≤ 524.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[6-(3-acetylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;(7R)-7-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;1-[4-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]cyclohexyl]ethanone;1-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone;4-hydroxy-1-methyl-N-(2-oxopropyl)-7-phenoxyisoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3-acetylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;(7R)-7-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;1-[4-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]cyclohexyl]ethanone;1-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone;4-hydroxy-1-methyl-N-(2-oxopropyl)-7-phenoxyisoquinoline-3-carboxamide?
The IUPAC name of N-[6-(3-acetylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;(7R)-7-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;1-[4-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]cyclohexyl]ethanone;1-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone;4-hydroxy-1-methyl-N-(2-oxopropyl)-7-phenoxyisoquinoline-3-carboxamide (CID 172929616) is N-[6-(3-acetylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;(7R)-7-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;1-[4-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]cyclohexyl]ethanone;1-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone;4-hydroxy-1-methyl-N-(2-oxopropyl)-7-phenoxyisoquinoline-3-carboxamide.
What is the SMILES notation for N-[6-(3-acetylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;(7R)-7-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;1-[4-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]cyclohexyl]ethanone;1-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone;4-hydroxy-1-methyl-N-(2-oxopropyl)-7-phenoxyisoquinoline-3-carboxamide?
The canonical SMILES for N-[6-(3-acetylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;(7R)-7-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;1-[4-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]cyclohexyl]ethanone;1-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone;4-hydroxy-1-methyl-N-(2-oxopropyl)-7-phenoxyisoquinoline-3-carboxamide is CC(=O)C1CCC(CN2CCC[C@H](N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nnn(C)n3)c3cc(C)cc(C)c32)CC1.CC(=O)CNC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O.CC(=O)c1cccc(-c2nc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)ccc2C)c1.CC(=O)c1cccc(-c2noc(-c3ccccc3F)n2)c1.CO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CSC12)c1cnc(N)s1.COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O.
What is the InChIKey of N-[6-(3-acetylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;(7R)-7-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;1-[4-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]cyclohexyl]ethanone;1-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone;4-hydroxy-1-methyl-N-(2-oxopropyl)-7-phenoxyisoquinoline-3-carboxamide?
The InChIKey is CKXBUUFBJZKAFV-MRZAWWELSA-N. The full InChI is InChI=1S/C32H38F6N6O.C32H35N5O5.C25H20F2N2O4.C23H23N5O5S2.C20H18N2O4.C16H11FN2O2/c1-19-12-20(2)29-27(13-19)28(6-5-11-43(29)17-22-7-9-24(10-8-22)21(3)45)44(30-39-41-42(4)40-30)18-23-14-25(31(33,34)35)16-26(15-23)32(36,37)38;1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22;1-14-6-9-21(28-22(14)17-5-3-4-16(12-17)15(2)30)29-23(31)24(10-11-24)18-7-8-19-20(13-18)33-25(26,27)32-19;1-33-26-18(17-9-25-23(24)35-17)16(29)8-14-20(30)28-19(22(31)32)13(11-34-21(14)28)10-27-7-3-5-12-4-2-6-15(12)27;1-12(23)11-21-20(25)18-19(24)16-9-8-15(10-17(16)13(2)22-18)26-14-6-4-3-5-7-14;1-10(20)11-5-4-6-12(9-11)15-18-16(21-19-15)13-7-2-3-8-14(13)17/h12-16,22,24,28H,5-11,17-18H2,1-4H3;5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41);3-9,12-13H,10-11H2,1-2H3,(H,28,29,31);3,5,7,9,14,21H,2,4,6,8,10-11H2,1H3,(H2-,24,25,26,31,32);3-10,24H,11H2,1-2H3,(H,21,25);2-9H,1H3/t22?,24?,28-;20-,26-;;14-,21?;;/m00.1../s1.
What are the key properties of N-[6-(3-acetylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;(7R)-7-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;1-[4-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]cyclohexyl]ethanone;1-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone;4-hydroxy-1-methyl-N-(2-oxopropyl)-7-phenoxyisoquinoline-3-carboxamide?
N-[6-(3-acetylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;(7R)-7-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;1-[4-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]cyclohexyl]ethanone;1-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone;4-hydroxy-1-methyl-N-(2-oxopropyl)-7-phenoxyisoquinoline-3-carboxamide has a molecular weight of 2803.04 g/mol, XLogP of 24.17, 39 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-acetylphenyl)-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;(7R)-7-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-3-(6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;1-[4-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]cyclohexyl]ethanone;1-[3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone;4-hydroxy-1-methyl-N-(2-oxopropyl)-7-phenoxyisoquinoline-3-carboxamide is sourced from PubChem (CID 172929616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).