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

C25H26FN5O4S — CID 121250546

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

N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2,5-dihydropyrrol-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide (PubChem CID 121250546) has the molecular formula C25H26FN5O4S and a molecular weight of 511.58 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2,5-dihydropyrrol-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2,5-dihydropyrrol-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
• PubChem CID: 121250546
• Molecular Formula: C25H26FN5O4S
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.17
• IUPAC Name: N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2,5-dihydropyrrol-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
• SMILES: CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CC=CC3)n2)c1
• InChI: InChI=1S/C25H26FN5O4S/c1-16(2)15-35-19-13-17(12-18(26)14-19)21-9-8-20(24(28-21)31-10-3-4-11-31)25(32)30-36(33,34)23-7-5-6-22(27)29-23/h3-9,12-14,16H,10-11,15H2,1-2H3,(H2,27,29)(H,30,32)
• InChIKey: JYCTZIGYFIWTMB-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 127.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2,5-dihydropyrrol-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide (CID 121250546) is N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2,5-dihydropyrrol-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2,5-dihydropyrrol-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CC=CC3)n2)c1.

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

The InChIKey is JYCTZIGYFIWTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4S/c1-16(2)15-35-19-13-17(12-18(26)14-19)21-9-8-20(24(28-21)31-10-3-4-11-31)25(32)30-36(33,34)23-7-5-6-22(27)29-23/h3-9,12-14,16H,10-11,15H2,1-2H3,(H2,27,29)(H,30,32).

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

N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2,5-dihydropyrrol-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 511.58 g/mol, XLogP of 3.39, 8 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]-2-(2,5-dihydropyrrol-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 121250546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).