N-[4-[3-[(4S)-4-chloro-2-(4-fluoro-3,5-dimethylphenyl)-5-[1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(oxan-4-yl)indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]cyclopropanesulfonamide

C46H45ClFN9O7S — CID 176645021

About N-[4-[3-[(4S)-4-chloro-2-(4-fluoro-3,5-dimethylphenyl)-5-[1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(oxan-4-yl)indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]cyclopropanesulfonamide

N-[4-[3-[(4S)-4-chloro-2-(4-fluoro-3,5-dimethylphenyl)-5-[1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(oxan-4-yl)indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]cyclopropanesulfonamide (PubChem CID 176645021) has the molecular formula C46H45ClFN9O7S and a molecular weight of 922.44 g/mol. Its IUPAC name is N-[4-[3-[(4S)-4-chloro-2-(4-fluoro-3,5-dimethylphenyl)-5-[1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(oxan-4-yl)indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]cyclopropanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[3-[(4S)-4-chloro-2-(4-fluoro-3,5-dimethylphenyl)-5-[1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(oxan-4-yl)indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]cyclopropanesulfonamide
• PubChem CID: 176645021
• Molecular Formula: C46H45ClFN9O7S
• Molecular Weight: 922.44 g/mol
• Exact Mass: 921.28
• IUPAC Name: N-[4-[3-[(4S)-4-chloro-2-(4-fluoro-3,5-dimethylphenyl)-5-[1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(oxan-4-yl)indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]cyclopropanesulfonamide
• SMILES: Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc(NS(=O)(=O)C5CC5)cc4)c2=O)[C@H](Cl)N(C(=O)c2cc4cc(C5CCOCC5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC3)cc(C)c1F
• InChI: InChI=1S/C46H45ClFN9O7S/c1-25-20-33(21-26(2)39(25)48)57-41(55-17-16-53(45(55)60)32-7-5-31(6-8-32)52-65(61,62)34-9-10-34)38-35(50-57)12-15-54(40(38)47)42(58)37-23-30-22-29(28-13-18-63-19-14-28)4-11-36(30)56(37)46(24-27(46)3)43-49-44(59)64-51-43/h4-8,11,16-17,20-23,27-28,34,40,52H,9-10,12-15,18-19,24H2,1-3H3,(H,49,51,59)/t27-,40+,46-/m0/s1
• InChIKey: IWHURHILCQSTTO-NJLXEANESA-N
• XLogP: 6.72
• TPSA: 184.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.44
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(4S)-4-chloro-2-(4-fluoro-3,5-dimethylphenyl)-5-[1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(oxan-4-yl)indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]cyclopropanesulfonamide?

The IUPAC name of N-[4-[3-[(4S)-4-chloro-2-(4-fluoro-3,5-dimethylphenyl)-5-[1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(oxan-4-yl)indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]cyclopropanesulfonamide (CID 176645021) is N-[4-[3-[(4S)-4-chloro-2-(4-fluoro-3,5-dimethylphenyl)-5-[1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(oxan-4-yl)indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]cyclopropanesulfonamide.

What is the SMILES notation for N-[4-[3-[(4S)-4-chloro-2-(4-fluoro-3,5-dimethylphenyl)-5-[1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(oxan-4-yl)indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]cyclopropanesulfonamide?

The canonical SMILES for N-[4-[3-[(4S)-4-chloro-2-(4-fluoro-3,5-dimethylphenyl)-5-[1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(oxan-4-yl)indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]cyclopropanesulfonamide is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc(NS(=O)(=O)C5CC5)cc4)c2=O)[C@H](Cl)N(C(=O)c2cc4cc(C5CCOCC5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC3)cc(C)c1F.

What is the InChIKey of N-[4-[3-[(4S)-4-chloro-2-(4-fluoro-3,5-dimethylphenyl)-5-[1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(oxan-4-yl)indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]cyclopropanesulfonamide?

The InChIKey is IWHURHILCQSTTO-NJLXEANESA-N. The full InChI is InChI=1S/C46H45ClFN9O7S/c1-25-20-33(21-26(2)39(25)48)57-41(55-17-16-53(45(55)60)32-7-5-31(6-8-32)52-65(61,62)34-9-10-34)38-35(50-57)12-15-54(40(38)47)42(58)37-23-30-22-29(28-13-18-63-19-14-28)4-11-36(30)56(37)46(24-27(46)3)43-49-44(59)64-51-43/h4-8,11,16-17,20-23,27-28,34,40,52H,9-10,12-15,18-19,24H2,1-3H3,(H,49,51,59)/t27-,40+,46-/m0/s1.

What are the key properties of N-[4-[3-[(4S)-4-chloro-2-(4-fluoro-3,5-dimethylphenyl)-5-[1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(oxan-4-yl)indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]cyclopropanesulfonamide?

N-[4-[3-[(4S)-4-chloro-2-(4-fluoro-3,5-dimethylphenyl)-5-[1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(oxan-4-yl)indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]cyclopropanesulfonamide has a molecular weight of 922.44 g/mol, XLogP of 6.72, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[(4S)-4-chloro-2-(4-fluoro-3,5-dimethylphenyl)-5-[1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(oxan-4-yl)indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]cyclopropanesulfonamide is sourced from PubChem (CID 176645021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).