4-[(3R)-3-[cyclobutyl(methyl)amino]-3-methylpyrrolidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide

C31H37F3N4O4S — CID 177005888

About 4-[(3R)-3-[cyclobutyl(methyl)amino]-3-methylpyrrolidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide

4-[(3R)-3-[cyclobutyl(methyl)amino]-3-methylpyrrolidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide (PubChem CID 177005888) has the molecular formula C31H37F3N4O4S and a molecular weight of 618.72 g/mol. Its IUPAC name is 4-[(3R)-3-[cyclobutyl(methyl)amino]-3-methylpyrrolidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 4-[(3R)-3-[cyclobutyl(methyl)amino]-3-methylpyrrolidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide
• PubChem CID: 177005888
• Molecular Formula: C31H37F3N4O4S
• Molecular Weight: 618.72 g/mol
• Exact Mass: 618.25
• IUPAC Name: 4-[(3R)-3-[cyclobutyl(methyl)amino]-3-methylpyrrolidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide
• SMILES: COc1ccc(CN(c2cccc(F)n2)S(=O)(=O)c2c(F)cc(N3CC[C@@](C)(N(C)C4CCC4)C3)c(C)c2F)c(OC)c1
• InChI: InChI=1S/C31H37F3N4O4S/c1-20-25(37-15-14-31(2,19-37)36(3)22-8-6-9-22)17-24(32)30(29(20)34)43(39,40)38(28-11-7-10-27(33)35-28)18-21-12-13-23(41-4)16-26(21)42-5/h7,10-13,16-17,22H,6,8-9,14-15,18-19H2,1-5H3/t31-/m1/s1
• InChIKey: XPNNOVJVLMNMOF-WJOKGBTCSA-N
• XLogP: 5.67
• TPSA: 75.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.72
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[cyclobutyl(methyl)amino]-3-methylpyrrolidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide?

The IUPAC name of 4-[(3R)-3-[cyclobutyl(methyl)amino]-3-methylpyrrolidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide (CID 177005888) is 4-[(3R)-3-[cyclobutyl(methyl)amino]-3-methylpyrrolidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide.

What is the SMILES notation for 4-[(3R)-3-[cyclobutyl(methyl)amino]-3-methylpyrrolidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide?

The canonical SMILES for 4-[(3R)-3-[cyclobutyl(methyl)amino]-3-methylpyrrolidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide is COc1ccc(CN(c2cccc(F)n2)S(=O)(=O)c2c(F)cc(N3CC[C@@](C)(N(C)C4CCC4)C3)c(C)c2F)c(OC)c1.

What is the InChIKey of 4-[(3R)-3-[cyclobutyl(methyl)amino]-3-methylpyrrolidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide?

The InChIKey is XPNNOVJVLMNMOF-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H37F3N4O4S/c1-20-25(37-15-14-31(2,19-37)36(3)22-8-6-9-22)17-24(32)30(29(20)34)43(39,40)38(28-11-7-10-27(33)35-28)18-21-12-13-23(41-4)16-26(21)42-5/h7,10-13,16-17,22H,6,8-9,14-15,18-19H2,1-5H3/t31-/m1/s1.

What are the key properties of 4-[(3R)-3-[cyclobutyl(methyl)amino]-3-methylpyrrolidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide?

4-[(3R)-3-[cyclobutyl(methyl)amino]-3-methylpyrrolidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide has a molecular weight of 618.72 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-[cyclobutyl(methyl)amino]-3-methylpyrrolidin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 177005888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).