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

C27H32FN5O4S — CID 121252007

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

N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-ethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide (PubChem CID 121252007) has the molecular formula C27H32FN5O4S and a molecular weight of 541.65 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-ethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-ethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
• PubChem CID: 121252007
• Molecular Formula: C27H32FN5O4S
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.22
• IUPAC Name: N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-ethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
• SMILES: CCC1CCCN1c1nc(-c2cc(F)cc(OCC(C)C)c2)ccc1C(=O)NS(=O)(=O)c1cccc(N)n1
• InChI: InChI=1S/C27H32FN5O4S/c1-4-20-7-6-12-33(20)26-22(27(34)32-38(35,36)25-9-5-8-24(29)31-25)10-11-23(30-26)18-13-19(28)15-21(14-18)37-16-17(2)3/h5,8-11,13-15,17,20H,4,6-7,12,16H2,1-3H3,(H2,29,31)(H,32,34)
• InChIKey: HYHMVNKITUBEKT-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 127.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	4.40
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]-2-(2-ethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?

The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-ethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide (CID 121252007) is N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-ethylpyrrolidin-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-ethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?

The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-ethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide is CCC1CCCN1c1nc(-c2cc(F)cc(OCC(C)C)c2)ccc1C(=O)NS(=O)(=O)c1cccc(N)n1.

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

The InChIKey is HYHMVNKITUBEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O4S/c1-4-20-7-6-12-33(20)26-22(27(34)32-38(35,36)25-9-5-8-24(29)31-25)10-11-23(30-26)18-13-19(28)15-21(14-18)37-16-17(2)3/h5,8-11,13-15,17,20H,4,6-7,12,16H2,1-3H3,(H2,29,31)(H,32,34).

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

N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-ethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 541.65 g/mol, XLogP of 4.40, 9 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-ethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 121252007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).