6-[cyclopentyl(difluoro)methyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide

C22H28F2N4O3S — CID 130246681

About 6-[cyclopentyl(difluoro)methyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide

6-[cyclopentyl(difluoro)methyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide (PubChem CID 130246681) has the molecular formula C22H28F2N4O3S and a molecular weight of 466.55 g/mol. Its IUPAC name is 6-[cyclopentyl(difluoro)methyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 6-[cyclopentyl(difluoro)methyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide
• PubChem CID: 130246681
• Molecular Formula: C22H28F2N4O3S
• Molecular Weight: 466.55 g/mol
• Exact Mass: 466.19
• IUPAC Name: 6-[cyclopentyl(difluoro)methyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide
• SMILES: COc1nc2c(cc1NS(=O)(=O)c1ccc(C(F)(F)C3CCCC3)nc1)CCN(C)CC2
• InChI: InChI=1S/C22H28F2N4O3S/c1-28-11-9-15-13-19(21(31-2)26-18(15)10-12-28)27-32(29,30)17-7-8-20(25-14-17)22(23,24)16-5-3-4-6-16/h7-8,13-14,16,27H,3-6,9-12H2,1-2H3
• InChIKey: ZMEDOXVSALDZKA-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.55
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[cyclopentyl(difluoro)methyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide?

The IUPAC name of 6-[cyclopentyl(difluoro)methyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide (CID 130246681) is 6-[cyclopentyl(difluoro)methyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide.

What is the SMILES notation for 6-[cyclopentyl(difluoro)methyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide?

The canonical SMILES for 6-[cyclopentyl(difluoro)methyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide is COc1nc2c(cc1NS(=O)(=O)c1ccc(C(F)(F)C3CCCC3)nc1)CCN(C)CC2.

What is the InChIKey of 6-[cyclopentyl(difluoro)methyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide?

The InChIKey is ZMEDOXVSALDZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O3S/c1-28-11-9-15-13-19(21(31-2)26-18(15)10-12-28)27-32(29,30)17-7-8-20(25-14-17)22(23,24)16-5-3-4-6-16/h7-8,13-14,16,27H,3-6,9-12H2,1-2H3.

What are the key properties of 6-[cyclopentyl(difluoro)methyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide?

6-[cyclopentyl(difluoro)methyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide has a molecular weight of 466.55 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[cyclopentyl(difluoro)methyl]-N-(2-methoxy-7-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-3-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 130246681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).