N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-pyridin-2-ylpyrrolidin-1-yl)pyridine-3-carboxamide

C30H31FN6O4S — CID 121250438

About N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-pyridin-2-ylpyrrolidin-1-yl)pyridine-3-carboxamide

N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-pyridin-2-ylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 121250438) has the molecular formula C30H31FN6O4S and a molecular weight of 590.68 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-pyridin-2-ylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-pyridin-2-ylpyrrolidin-1-yl)pyridine-3-carboxamide
• PubChem CID: 121250438
• Molecular Formula: C30H31FN6O4S
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.21
• IUPAC Name: N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-pyridin-2-ylpyrrolidin-1-yl)pyridine-3-carboxamide
• SMILES: CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CCCC3c3ccccn3)n2)c1
• InChI: InChI=1S/C30H31FN6O4S/c1-19(2)18-41-22-16-20(15-21(31)17-22)24-12-11-23(30(38)36-42(39,40)28-10-5-9-27(32)35-28)29(34-24)37-14-6-8-26(37)25-7-3-4-13-33-25/h3-5,7,9-13,15-17,19,26H,6,8,14,18H2,1-2H3,(H2,32,35)(H,36,38)
• InChIKey: KKXLHYQITVPBMI-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 140.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-pyridin-2-ylpyrrolidin-1-yl)pyridine-3-carboxamide?

The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-pyridin-2-ylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 121250438) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-pyridin-2-ylpyrrolidin-1-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-pyridin-2-ylpyrrolidin-1-yl)pyridine-3-carboxamide?

The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-pyridin-2-ylpyrrolidin-1-yl)pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CCCC3c3ccccn3)n2)c1.

What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-pyridin-2-ylpyrrolidin-1-yl)pyridine-3-carboxamide?

The InChIKey is KKXLHYQITVPBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O4S/c1-19(2)18-41-22-16-20(15-21(31)17-22)24-12-11-23(30(38)36-42(39,40)28-10-5-9-27(32)35-28)29(34-24)37-14-6-8-26(37)25-7-3-4-13-33-25/h3-5,7,9-13,15-17,19,26H,6,8,14,18H2,1-2H3,(H2,32,35)(H,36,38).

What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-pyridin-2-ylpyrrolidin-1-yl)pyridine-3-carboxamide?

N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-pyridin-2-ylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 590.68 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(2-pyridin-2-ylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121250438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).