N-[2-[5-[(1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide

C32H37F2N7O4S — CID 167416660

About N-[2-[5-[(1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide

N-[2-[5-[(1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide (PubChem CID 167416660) has the molecular formula C32H37F2N7O4S and a molecular weight of 653.76 g/mol. Its IUPAC name is N-[2-[5-[(1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[5-[(1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide
• PubChem CID: 167416660
• Molecular Formula: C32H37F2N7O4S
• Molecular Weight: 653.76 g/mol
• Exact Mass: 653.26
• IUPAC Name: N-[2-[5-[(1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide
• SMILES: COc1cc(C(=O)N2[C@@H]3CC[C@@H](N)[C@H]2CC3)cc2nc(-c3cc4ccc(N(C(F)F)S(C)(=O)=O)nc4n3CC3CC3)n(C3CC3)c12
• InChI: InChI=1S/C32H37F2N7O4S/c1-45-26-15-19(31(42)39-20-8-10-22(35)24(39)11-9-20)13-23-28(26)40(21-6-7-21)30(36-23)25-14-18-5-12-27(41(32(33)34)46(2,43)44)37-29(18)38(25)16-17-3-4-17/h5,12-15,17,20-22,24,32H,3-4,6-11,16,35H2,1-2H3/t20-,22-,24-/m1/s1
• InChIKey: JYBMCOIJXAIWHL-KIFXHHALSA-N
• XLogP: 4.89
• TPSA: 128.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.76
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?

The IUPAC name of N-[2-[5-[(1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide (CID 167416660) is N-[2-[5-[(1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide.

What is the SMILES notation for N-[2-[5-[(1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?

The canonical SMILES for N-[2-[5-[(1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide is COc1cc(C(=O)N2[C@@H]3CC[C@@H](N)[C@H]2CC3)cc2nc(-c3cc4ccc(N(C(F)F)S(C)(=O)=O)nc4n3CC3CC3)n(C3CC3)c12.

What is the InChIKey of N-[2-[5-[(1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?

The InChIKey is JYBMCOIJXAIWHL-KIFXHHALSA-N. The full InChI is InChI=1S/C32H37F2N7O4S/c1-45-26-15-19(31(42)39-20-8-10-22(35)24(39)11-9-20)13-23-28(26)40(21-6-7-21)30(36-23)25-14-18-5-12-27(41(32(33)34)46(2,43)44)37-29(18)38(25)16-17-3-4-17/h5,12-15,17,20-22,24,32H,3-4,6-11,16,35H2,1-2H3/t20-,22-,24-/m1/s1.

What are the key properties of N-[2-[5-[(1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?

N-[2-[5-[(1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide has a molecular weight of 653.76 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[(1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide is sourced from PubChem (CID 167416660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).