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

C28H33F2N7O4S — CID 164555797

About N-[2-[7-[(3R)-3-aminopiperidine-1-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-[(3R)-3-aminopiperidine-1-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 164555797) has the molecular formula C28H33F2N7O4S and a molecular weight of 601.68 g/mol. Its IUPAC name is N-[2-[7-[(3R)-3-aminopiperidine-1-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-[(3R)-3-aminopiperidine-1-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: 164555797
• Molecular Formula: C28H33F2N7O4S
• Molecular Weight: 601.68 g/mol
• Exact Mass: 601.23
• IUPAC Name: N-[2-[7-[(3R)-3-aminopiperidine-1-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)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccc(N(C(F)F)S(C)(=O)=O)nc4n3CC3CC3)c(C)n12
• InChI: InChI=1S/C28H33F2N7O4S/c1-16-25(32-23-12-19(13-24(41-2)36(16)23)27(38)34-10-4-5-20(31)15-34)21-11-18-8-9-22(37(28(29)30)42(3,39)40)33-26(18)35(21)14-17-6-7-17/h8-9,11-13,17,20,28H,4-7,10,14-15,31H2,1-3H3/t20-/m1/s1
• InChIKey: CQLYSIITOAYBIW-HXUWFJFHSA-N
• XLogP: 3.63
• TPSA: 128.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.68
LogP ≤ 5	3.63
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-[(3R)-3-aminopiperidine-1-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-[(3R)-3-aminopiperidine-1-carbonyl]-5-methoxy-3-methylimidazo[1,2-a]pyridin-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-N-(difluoromethyl)methanesulfonamide (CID 164555797) is N-[2-[7-[(3R)-3-aminopiperidine-1-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-[(3R)-3-aminopiperidine-1-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-[(3R)-3-aminopiperidine-1-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)N2CCC[C@@H](N)C2)cc2nc(-c3cc4ccc(N(C(F)F)S(C)(=O)=O)nc4n3CC3CC3)c(C)n12.

What is the InChIKey of N-[2-[7-[(3R)-3-aminopiperidine-1-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 CQLYSIITOAYBIW-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H33F2N7O4S/c1-16-25(32-23-12-19(13-24(41-2)36(16)23)27(38)34-10-4-5-20(31)15-34)21-11-18-8-9-22(37(28(29)30)42(3,39)40)33-26(18)35(21)14-17-6-7-17/h8-9,11-13,17,20,28H,4-7,10,14-15,31H2,1-3H3/t20-/m1/s1.

What are the key properties of N-[2-[7-[(3R)-3-aminopiperidine-1-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-[(3R)-3-aminopiperidine-1-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 601.68 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[7-[(3R)-3-aminopiperidine-1-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 164555797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).