N-[4-[3-[4-(4-fluoro-3,5-dimethylphenyl)-11-[1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(oxan-4-yl)pyrrolo[3,2-b]pyridine-2-carbonyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]methanesulfonamide

C45H45FN10O7S — CID 176644901

About N-[4-[3-[4-(4-fluoro-3,5-dimethylphenyl)-11-[1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(oxan-4-yl)pyrrolo[3,2-b]pyridine-2-carbonyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]methanesulfonamide

N-[4-[3-[4-(4-fluoro-3,5-dimethylphenyl)-11-[1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(oxan-4-yl)pyrrolo[3,2-b]pyridine-2-carbonyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]methanesulfonamide (PubChem CID 176644901) has the molecular formula C45H45FN10O7S and a molecular weight of 888.98 g/mol. Its IUPAC name is N-[4-[3-[4-(4-fluoro-3,5-dimethylphenyl)-11-[1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(oxan-4-yl)pyrrolo[3,2-b]pyridine-2-carbonyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[3-[4-(4-fluoro-3,5-dimethylphenyl)-11-[1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(oxan-4-yl)pyrrolo[3,2-b]pyridine-2-carbonyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]methanesulfonamide
• PubChem CID: 176644901
• Molecular Formula: C45H45FN10O7S
• Molecular Weight: 888.98 g/mol
• Exact Mass: 888.32
• IUPAC Name: N-[4-[3-[4-(4-fluoro-3,5-dimethylphenyl)-11-[1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(oxan-4-yl)pyrrolo[3,2-b]pyridine-2-carbonyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]methanesulfonamide
• SMILES: Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc(NS(C)(=O)=O)cc4)c2=O)C2CCC(C3)N2C(=O)c2cc3nc(C4CCOCC4)ccc3n2[C@@]2(c3noc(=O)[nH]3)C[C@@H]2C)cc(C)c1F
• InChI: InChI=1S/C45H45FN10O7S/c1-24-19-31(20-25(2)39(24)46)56-40(53-16-15-52(44(53)59)29-7-5-28(6-8-29)51-64(4,60)61)38-34(49-56)21-30-9-11-36(38)54(30)41(57)37-22-33-35(12-10-32(47-33)27-13-17-62-18-14-27)55(37)45(23-26(45)3)42-48-43(58)63-50-42/h5-8,10,12,15-16,19-20,22,26-27,30,36,51H,9,11,13-14,17-18,21,23H2,1-4H3,(H,48,50,58)/t26-,30?,36?,45-/m0/s1
• InChIKey: QVLBLMMXEHYXTF-NBALDVRUSA-N
• XLogP: 5.55
• TPSA: 197.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.98
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(4-fluoro-3,5-dimethylphenyl)-11-[1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(oxan-4-yl)pyrrolo[3,2-b]pyridine-2-carbonyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[3-[4-(4-fluoro-3,5-dimethylphenyl)-11-[1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(oxan-4-yl)pyrrolo[3,2-b]pyridine-2-carbonyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]methanesulfonamide (CID 176644901) is N-[4-[3-[4-(4-fluoro-3,5-dimethylphenyl)-11-[1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(oxan-4-yl)pyrrolo[3,2-b]pyridine-2-carbonyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[3-[4-(4-fluoro-3,5-dimethylphenyl)-11-[1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(oxan-4-yl)pyrrolo[3,2-b]pyridine-2-carbonyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-[3-[4-(4-fluoro-3,5-dimethylphenyl)-11-[1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(oxan-4-yl)pyrrolo[3,2-b]pyridine-2-carbonyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]methanesulfonamide is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc(NS(C)(=O)=O)cc4)c2=O)C2CCC(C3)N2C(=O)c2cc3nc(C4CCOCC4)ccc3n2[C@@]2(c3noc(=O)[nH]3)C[C@@H]2C)cc(C)c1F.

What is the InChIKey of N-[4-[3-[4-(4-fluoro-3,5-dimethylphenyl)-11-[1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(oxan-4-yl)pyrrolo[3,2-b]pyridine-2-carbonyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]methanesulfonamide?

The InChIKey is QVLBLMMXEHYXTF-NBALDVRUSA-N. The full InChI is InChI=1S/C45H45FN10O7S/c1-24-19-31(20-25(2)39(24)46)56-40(53-16-15-52(44(53)59)29-7-5-28(6-8-29)51-64(4,60)61)38-34(49-56)21-30-9-11-36(38)54(30)41(57)37-22-33-35(12-10-32(47-33)27-13-17-62-18-14-27)55(37)45(23-26(45)3)42-48-43(58)63-50-42/h5-8,10,12,15-16,19-20,22,26-27,30,36,51H,9,11,13-14,17-18,21,23H2,1-4H3,(H,48,50,58)/t26-,30?,36?,45-/m0/s1.

What are the key properties of N-[4-[3-[4-(4-fluoro-3,5-dimethylphenyl)-11-[1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(oxan-4-yl)pyrrolo[3,2-b]pyridine-2-carbonyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]methanesulfonamide?

N-[4-[3-[4-(4-fluoro-3,5-dimethylphenyl)-11-[1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(oxan-4-yl)pyrrolo[3,2-b]pyridine-2-carbonyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]methanesulfonamide has a molecular weight of 888.98 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[4-(4-fluoro-3,5-dimethylphenyl)-11-[1-[(1S,2S)-2-methyl-1-(5-oxo-4H-1,2,4-oxadiazol-3-yl)cyclopropyl]-5-(oxan-4-yl)pyrrolo[3,2-b]pyridine-2-carbonyl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-2-oxoimidazol-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 176644901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).