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

C45H46FN9O7S — CID 176944940

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

N-[4-[3-[2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[5-(oxan-4-yl)-1-[1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclobutyl]indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]methanesulfonamide (PubChem CID 176944940) has the molecular formula C45H46FN9O7S and a molecular weight of 875.98 g/mol. Its IUPAC name is N-[4-[3-[2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[5-(oxan-4-yl)-1-[1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclobutyl]indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[3-[2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[5-(oxan-4-yl)-1-[1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclobutyl]indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]methanesulfonamide
• PubChem CID: 176944940
• Molecular Formula: C45H46FN9O7S
• Molecular Weight: 875.98 g/mol
• Exact Mass: 875.32
• IUPAC Name: N-[4-[3-[2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[5-(oxan-4-yl)-1-[1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclobutyl]indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]methanesulfonamide
• SMILES: Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc(NS(C)(=O)=O)cc4)c2=O)C(C)N(C(=O)c2cc4cc(C5CCOCC5)ccc4n2C2(c4noc(=O)[nH]4)CCC2)CC3)cc(C)c1F
• InChI: InChI=1S/C45H46FN9O7S/c1-26-22-34(23-27(2)39(26)46)55-40(53-19-18-52(44(53)58)33-9-7-32(8-10-33)50-63(4,59)60)38-28(3)51(17-12-35(38)48-55)41(56)37-25-31-24-30(29-13-20-61-21-14-29)6-11-36(31)54(37)45(15-5-16-45)42-47-43(57)62-49-42/h6-11,18-19,22-25,28-29,50H,5,12-17,20-21H2,1-4H3,(H,47,49,57)
• InChIKey: YIJULZJASJGFON-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 184.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.98
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of N-[4-[3-[2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[5-(oxan-4-yl)-1-[1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclobutyl]indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]methanesulfonamide (CID 176944940) is N-[4-[3-[2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[5-(oxan-4-yl)-1-[1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclobutyl]indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]methanesulfonamide.

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

The canonical SMILES for N-[4-[3-[2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[5-(oxan-4-yl)-1-[1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclobutyl]indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]methanesulfonamide is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc(NS(C)(=O)=O)cc4)c2=O)C(C)N(C(=O)c2cc4cc(C5CCOCC5)ccc4n2C2(c4noc(=O)[nH]4)CCC2)CC3)cc(C)c1F.

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

The InChIKey is YIJULZJASJGFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46FN9O7S/c1-26-22-34(23-27(2)39(26)46)55-40(53-19-18-52(44(53)58)33-9-7-32(8-10-33)50-63(4,59)60)38-28(3)51(17-12-35(38)48-55)41(56)37-25-31-24-30(29-13-20-61-21-14-29)6-11-36(31)54(37)45(15-5-16-45)42-47-43(57)62-49-42/h6-11,18-19,22-25,28-29,50H,5,12-17,20-21H2,1-4H3,(H,47,49,57).

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

N-[4-[3-[2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[5-(oxan-4-yl)-1-[1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclobutyl]indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]methanesulfonamide has a molecular weight of 875.98 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-5-[5-(oxan-4-yl)-1-[1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclobutyl]indole-2-carbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-oxoimidazol-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 176944940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).