2-(2,5-dimethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]pyridine-3-carboxamide

C27H31FN4O5S — CID 121250534

About 2-(2,5-dimethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]pyridine-3-carboxamide

2-(2,5-dimethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]pyridine-3-carboxamide (PubChem CID 121250534) has the molecular formula C27H31FN4O5S and a molecular weight of 542.63 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(2,5-dimethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]pyridine-3-carboxamide
• PubChem CID: 121250534
• Molecular Formula: C27H31FN4O5S
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.20
• IUPAC Name: 2-(2,5-dimethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]pyridine-3-carboxamide
• SMILES: CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccc[nH]c3=O)c(N3C(C)CCC3C)n2)c1
• InChI: InChI=1S/C27H31FN4O5S/c1-16(2)15-37-21-13-19(12-20(28)14-21)23-10-9-22(25(30-23)32-17(3)7-8-18(32)4)26(33)31-38(35,36)24-6-5-11-29-27(24)34/h5-6,9-14,16-18H,7-8,15H2,1-4H3,(H,29,34)(H,31,33)
• InChIKey: XLAPZEHFIDHUSU-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 121.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]pyridine-3-carboxamide?

The IUPAC name of 2-(2,5-dimethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]pyridine-3-carboxamide (CID 121250534) is 2-(2,5-dimethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-(2,5-dimethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]pyridine-3-carboxamide?

The canonical SMILES for 2-(2,5-dimethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccc[nH]c3=O)c(N3C(C)CCC3C)n2)c1.

What is the InChIKey of 2-(2,5-dimethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]pyridine-3-carboxamide?

The InChIKey is XLAPZEHFIDHUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O5S/c1-16(2)15-37-21-13-19(12-20(28)14-21)23-10-9-22(25(30-23)32-17(3)7-8-18(32)4)26(33)31-38(35,36)24-6-5-11-29-27(24)34/h5-6,9-14,16-18H,7-8,15H2,1-4H3,(H,29,34)(H,31,33).

What are the key properties of 2-(2,5-dimethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]pyridine-3-carboxamide?

2-(2,5-dimethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]pyridine-3-carboxamide has a molecular weight of 542.63 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-dimethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]pyridine-3-carboxamide is sourced from PubChem (CID 121250534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).