N-[1-(cyclopropylmethyl)-2-[7-[(1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide

C29H33F2N7O4S — CID 164556278

About N-[1-(cyclopropylmethyl)-2-[7-[(1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide

N-[1-(cyclopropylmethyl)-2-[7-[(1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide (PubChem CID 164556278) has the molecular formula C29H33F2N7O4S and a molecular weight of 613.69 g/mol. Its IUPAC name is N-[1-(cyclopropylmethyl)-2-[7-[(1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide.

Molecular Properties

• Compound Name: N-[1-(cyclopropylmethyl)-2-[7-[(1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide
• PubChem CID: 164556278
• Molecular Formula: C29H33F2N7O4S
• Molecular Weight: 613.69 g/mol
• Exact Mass: 613.23
• IUPAC Name: N-[1-(cyclopropylmethyl)-2-[7-[(1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide
• SMILES: COc1cc(C(=O)N2C[C@@H]3CNCC[C@@H]32)cc2nc(-c3cc4ccc(N(C(F)F)S(C)(=O)=O)nc4n3CC3CC3)c(C)n12
• InChI: InChI=1S/C29H33F2N7O4S/c1-16-26(33-24-11-19(12-25(42-2)37(16)24)28(39)36-15-20-13-32-9-8-21(20)36)22-10-18-6-7-23(38(29(30)31)43(3,40)41)34-27(18)35(22)14-17-4-5-17/h6-7,10-12,17,20-21,29,32H,4-5,8-9,13-15H2,1-3H3/t20-,21-/m0/s1
• InChIKey: OMIDPHTVBQIBSX-SFTDATJTSA-N
• XLogP: 3.50
• TPSA: 114.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.69
LogP ≤ 5	3.50
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-[1-(cyclopropylmethyl)-2-[7-[(1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?

The IUPAC name of N-[1-(cyclopropylmethyl)-2-[7-[(1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide (CID 164556278) is N-[1-(cyclopropylmethyl)-2-[7-[(1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide.

What is the SMILES notation for N-[1-(cyclopropylmethyl)-2-[7-[(1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?

The canonical SMILES for N-[1-(cyclopropylmethyl)-2-[7-[(1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide is COc1cc(C(=O)N2C[C@@H]3CNCC[C@@H]32)cc2nc(-c3cc4ccc(N(C(F)F)S(C)(=O)=O)nc4n3CC3CC3)c(C)n12.

What is the InChIKey of N-[1-(cyclopropylmethyl)-2-[7-[(1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?

The InChIKey is OMIDPHTVBQIBSX-SFTDATJTSA-N. The full InChI is InChI=1S/C29H33F2N7O4S/c1-16-26(33-24-11-19(12-25(42-2)37(16)24)28(39)36-15-20-13-32-9-8-21(20)36)22-10-18-6-7-23(38(29(30)31)43(3,40)41)34-27(18)35(22)14-17-4-5-17/h6-7,10-12,17,20-21,29,32H,4-5,8-9,13-15H2,1-3H3/t20-,21-/m0/s1.

What are the key properties of N-[1-(cyclopropylmethyl)-2-[7-[(1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide?

N-[1-(cyclopropylmethyl)-2-[7-[(1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide has a molecular weight of 613.69 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(cyclopropylmethyl)-2-[7-[(1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide is sourced from PubChem (CID 164556278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).