N-[2-[7-[(1R,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide

C30H35F2N7O4S — CID 167135086

About N-[2-[7-[(1R,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide

N-[2-[7-[(1R,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide (PubChem CID 167135086) has the molecular formula C30H35F2N7O4S and a molecular weight of 627.72 g/mol. Its IUPAC name is N-[2-[7-[(1R,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[7-[(1R,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide
• PubChem CID: 167135086
• Molecular Formula: C30H35F2N7O4S
• Molecular Weight: 627.72 g/mol
• Exact Mass: 627.24
• IUPAC Name: N-[2-[7-[(1R,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H](N)C3)cc2nc(-c3cc4ccc(N(C(F)F)S(C)(=O)=O)nc4n3CC3CC3)c(C)n12
• InChI: InChI=1S/C30H35F2N7O4S/c1-16-27(23-11-19-7-9-24(39(30(31)32)44(3,41)42)35-28(19)36(23)14-17-4-5-17)34-25-12-20(13-26(43-2)38(16)25)29(40)37-15-18-6-8-22(37)21(33)10-18/h7,9,11-13,17-18,21-22,30H,4-6,8,10,14-15,33H2,1-3H3/t18-,21-,22+/m0/s1
• InChIKey: JPTHATIMMUQNRA-YUXAGFNASA-N
• XLogP: 4.02
• TPSA: 128.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.72
LogP ≤ 5	4.02
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-[7-[(1R,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?

The IUPAC name of N-[2-[7-[(1R,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide (CID 167135086) is N-[2-[7-[(1R,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide.

What is the SMILES notation for N-[2-[7-[(1R,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?

The canonical SMILES for N-[2-[7-[(1R,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2[C@@H](N)C3)cc2nc(-c3cc4ccc(N(C(F)F)S(C)(=O)=O)nc4n3CC3CC3)c(C)n12.

What is the InChIKey of N-[2-[7-[(1R,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?

The InChIKey is JPTHATIMMUQNRA-YUXAGFNASA-N. The full InChI is InChI=1S/C30H35F2N7O4S/c1-16-27(23-11-19-7-9-24(39(30(31)32)44(3,41)42)35-28(19)36(23)14-17-4-5-17)34-25-12-20(13-26(43-2)38(16)25)29(40)37-15-18-6-8-22(37)21(33)10-18/h7,9,11-13,17-18,21-22,30H,4-6,8,10,14-15,33H2,1-3H3/t18-,21-,22+/m0/s1.

What are the key properties of N-[2-[7-[(1R,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?

N-[2-[7-[(1R,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide has a molecular weight of 627.72 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[7-[(1R,4S,6S)-6-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide is sourced from PubChem (CID 167135086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).