N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-phenylbutoxy)pyridine-3-carboxamide

C31H33FN4O5S — CID 121251215

About N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-phenylbutoxy)pyridine-3-carboxamide

N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-phenylbutoxy)pyridine-3-carboxamide (PubChem CID 121251215) has the molecular formula C31H33FN4O5S and a molecular weight of 592.69 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-phenylbutoxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-phenylbutoxy)pyridine-3-carboxamide
• PubChem CID: 121251215
• Molecular Formula: C31H33FN4O5S
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.22
• IUPAC Name: N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-phenylbutoxy)pyridine-3-carboxamide
• SMILES: CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(OCCC(C)c3ccccc3)n2)c1
• InChI: InChI=1S/C31H33FN4O5S/c1-20(2)19-41-25-17-23(16-24(32)18-25)27-13-12-26(30(37)36-42(38,39)29-11-7-10-28(33)35-29)31(34-27)40-15-14-21(3)22-8-5-4-6-9-22/h4-13,16-18,20-21H,14-15,19H2,1-3H3,(H2,33,35)(H,36,37)
• InChIKey: XYXDRERVKVDTEW-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 133.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-phenylbutoxy)pyridine-3-carboxamide (CID 121251215) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-phenylbutoxy)pyridine-3-carboxamide.

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

The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-phenylbutoxy)pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(OCCC(C)c3ccccc3)n2)c1.

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

The InChIKey is XYXDRERVKVDTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN4O5S/c1-20(2)19-41-25-17-23(16-24(32)18-25)27-13-12-26(30(37)36-42(38,39)29-11-7-10-28(33)35-29)31(34-27)40-15-14-21(3)22-8-5-4-6-9-22/h4-13,16-18,20-21H,14-15,19H2,1-3H3,(H2,33,35)(H,36,37).

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

N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(3-phenylbutoxy)pyridine-3-carboxamide has a molecular weight of 592.69 g/mol, XLogP of 5.59, 12 rotatable bonds, 2 hydrogen bond donors, and 8 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-(3-phenylbutoxy)pyridine-3-carboxamide is sourced from PubChem (CID 121251215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).