N-(benzenesulfonyl)-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C28H32FN5O4S — CID 134393675

About N-(benzenesulfonyl)-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

N-(benzenesulfonyl)-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 134393675) has the molecular formula C28H32FN5O4S and a molecular weight of 553.66 g/mol. Its IUPAC name is N-(benzenesulfonyl)-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(benzenesulfonyl)-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 134393675
• Molecular Formula: C28H32FN5O4S
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.22
• IUPAC Name: N-(benzenesulfonyl)-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: C[C@@H]1CN(c2nc(-n3ccc(OCC45CC(F)(C4)C5)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1
• InChI: InChI=1S/C28H32FN5O4S/c1-19-13-26(2,3)33(14-19)24-21(25(35)32-39(36,37)20-7-5-4-6-8-20)9-10-22(30-24)34-12-11-23(31-34)38-18-27-15-28(29,16-27)17-27/h4-12,19H,13-18H2,1-3H3,(H,32,35)/t19-,27?,28?/m0/s1
• InChIKey: ZZIKWFBBGOATLT-SIVPSFGVSA-N
• XLogP: 4.28
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-(benzenesulfonyl)-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 134393675) is N-(benzenesulfonyl)-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-(benzenesulfonyl)-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-(benzenesulfonyl)-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is C[C@@H]1CN(c2nc(-n3ccc(OCC45CC(F)(C4)C5)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1.

What is the InChIKey of N-(benzenesulfonyl)-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The InChIKey is ZZIKWFBBGOATLT-SIVPSFGVSA-N. The full InChI is InChI=1S/C28H32FN5O4S/c1-19-13-26(2,3)33(14-19)24-21(25(35)32-39(36,37)20-7-5-4-6-8-20)9-10-22(30-24)34-12-11-23(31-34)38-18-27-15-28(29,16-27)17-27/h4-12,19H,13-18H2,1-3H3,(H,32,35)/t19-,27?,28?/m0/s1.

What are the key properties of N-(benzenesulfonyl)-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

N-(benzenesulfonyl)-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 553.66 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(benzenesulfonyl)-6-[3-[(3-fluoro-1-bicyclo[1.1.1]pentanyl)methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134393675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).