N-(5-amino-3,3-difluoropiperidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C28H38F3N5O4S — CID 121253063

About N-(5-amino-3,3-difluoropiperidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

N-(5-amino-3,3-difluoropiperidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 121253063) has the molecular formula C28H38F3N5O4S and a molecular weight of 597.70 g/mol. Its IUPAC name is N-(5-amino-3,3-difluoropiperidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(5-amino-3,3-difluoropiperidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 121253063
• Molecular Formula: C28H38F3N5O4S
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.26
• IUPAC Name: N-(5-amino-3,3-difluoropiperidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)N3CC(N)CC(F)(F)C3)c(N3C[C@@H](C)CC3(C)C)n2)c1
• InChI: InChI=1S/C28H38F3N5O4S/c1-17(2)15-40-22-9-19(8-20(29)10-22)24-7-6-23(25(33-24)36-13-18(3)11-27(36,4)5)26(37)34-41(38,39)35-14-21(32)12-28(30,31)16-35/h6-10,17-18,21H,11-16,32H2,1-5H3,(H,34,37)/t18-,21?/m0/s1
• InChIKey: VMNJVYAEQFFOJK-YMXDCFFPSA-N
• XLogP: 4.19
• TPSA: 117.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.70
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-3,3-difluoropiperidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-(5-amino-3,3-difluoropiperidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 121253063) is N-(5-amino-3,3-difluoropiperidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-(5-amino-3,3-difluoropiperidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-(5-amino-3,3-difluoropiperidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)N3CC(N)CC(F)(F)C3)c(N3C[C@@H](C)CC3(C)C)n2)c1.

What is the InChIKey of N-(5-amino-3,3-difluoropiperidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The InChIKey is VMNJVYAEQFFOJK-YMXDCFFPSA-N. The full InChI is InChI=1S/C28H38F3N5O4S/c1-17(2)15-40-22-9-19(8-20(29)10-22)24-7-6-23(25(33-24)36-13-18(3)11-27(36,4)5)26(37)34-41(38,39)35-14-21(32)12-28(30,31)16-35/h6-10,17-18,21H,11-16,32H2,1-5H3,(H,34,37)/t18-,21?/m0/s1.

What are the key properties of N-(5-amino-3,3-difluoropiperidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

N-(5-amino-3,3-difluoropiperidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 597.70 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-amino-3,3-difluoropiperidin-1-yl)sulfonyl-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121253063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).