N-[(6-amino-2-pyridinyl)sulfonyl]-2-(4-tert-butyl-2,2-dimethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide

C31H40FN5O4S — CID 121251501

About N-[(6-amino-2-pyridinyl)sulfonyl]-2-(4-tert-butyl-2,2-dimethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide

N-[(6-amino-2-pyridinyl)sulfonyl]-2-(4-tert-butyl-2,2-dimethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide (PubChem CID 121251501) has the molecular formula C31H40FN5O4S and a molecular weight of 597.76 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-2-(4-tert-butyl-2,2-dimethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(6-amino-2-pyridinyl)sulfonyl]-2-(4-tert-butyl-2,2-dimethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
• PubChem CID: 121251501
• Molecular Formula: C31H40FN5O4S
• Molecular Weight: 597.76 g/mol
• Exact Mass: 597.28
• IUPAC Name: N-[(6-amino-2-pyridinyl)sulfonyl]-2-(4-tert-butyl-2,2-dimethylpyrrolidin-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(C(C)(C)C)CC3(C)C)n2)c1
• InChI: InChI=1S/C31H40FN5O4S/c1-19(2)18-41-23-14-20(13-22(32)15-23)25-12-11-24(29(38)36-42(39,40)27-10-8-9-26(33)35-27)28(34-25)37-17-21(30(3,4)5)16-31(37,6)7/h8-15,19,21H,16-18H2,1-7H3,(H2,33,35)(H,36,38)
• InChIKey: FCQOARLBYWPXAC-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 127.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.76
LogP ≤ 5	5.67
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-(4-tert-butyl-2,2-dimethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?

The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(4-tert-butyl-2,2-dimethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide (CID 121251501) is N-[(6-amino-2-pyridinyl)sulfonyl]-2-(4-tert-butyl-2,2-dimethylpyrrolidin-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-(4-tert-butyl-2,2-dimethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?

The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-2-(4-tert-butyl-2,2-dimethylpyrrolidin-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(C(C)(C)C)CC3(C)C)n2)c1.

What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(4-tert-butyl-2,2-dimethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?

The InChIKey is FCQOARLBYWPXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40FN5O4S/c1-19(2)18-41-23-14-20(13-22(32)15-23)25-12-11-24(29(38)36-42(39,40)27-10-8-9-26(33)35-27)28(34-25)37-17-21(30(3,4)5)16-31(37,6)7/h8-15,19,21H,16-18H2,1-7H3,(H2,33,35)(H,36,38).

What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-2-(4-tert-butyl-2,2-dimethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide?

N-[(6-amino-2-pyridinyl)sulfonyl]-2-(4-tert-butyl-2,2-dimethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 597.76 g/mol, XLogP of 5.67, 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-(4-tert-butyl-2,2-dimethylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 121251501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).