N-(benzenesulfonyl)-2-[(4S)-4-ethyl-2-(4-iodobutyl)-2-methylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide

C32H39F3IN5O4S — CID 134398742

About N-(benzenesulfonyl)-2-[(4S)-4-ethyl-2-(4-iodobutyl)-2-methylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide

N-(benzenesulfonyl)-2-[(4S)-4-ethyl-2-(4-iodobutyl)-2-methylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 134398742) has the molecular formula C32H39F3IN5O4S and a molecular weight of 773.66 g/mol. Its IUPAC name is N-(benzenesulfonyl)-2-[(4S)-4-ethyl-2-(4-iodobutyl)-2-methylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(benzenesulfonyl)-2-[(4S)-4-ethyl-2-(4-iodobutyl)-2-methylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
• PubChem CID: 134398742
• Molecular Formula: C32H39F3IN5O4S
• Molecular Weight: 773.66 g/mol
• Exact Mass: 773.17
• IUPAC Name: N-(benzenesulfonyl)-2-[(4S)-4-ethyl-2-(4-iodobutyl)-2-methylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide
• SMILES: CC[C@@H]1CN(c2nc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(CCCCI)C1
• InChI: InChI=1S/C32H39F3IN5O4S/c1-3-23-21-30(2,14-7-8-18-36)40(22-23)28-25(29(42)39-46(43,44)24-9-5-4-6-10-24)11-12-26(37-28)41-19-13-27(38-41)45-20-17-31(15-16-31)32(33,34)35/h4-6,9-13,19,23H,3,7-8,14-18,20-22H2,1-2H3,(H,39,42)/t23-,30?/m0/s1
• InChIKey: ANYHGKVAIRBAGK-IHOKFDBFSA-N
• XLogP: 7.10
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.66
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-2-[(4S)-4-ethyl-2-(4-iodobutyl)-2-methylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-(benzenesulfonyl)-2-[(4S)-4-ethyl-2-(4-iodobutyl)-2-methylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide (CID 134398742) is N-(benzenesulfonyl)-2-[(4S)-4-ethyl-2-(4-iodobutyl)-2-methylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-(benzenesulfonyl)-2-[(4S)-4-ethyl-2-(4-iodobutyl)-2-methylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-(benzenesulfonyl)-2-[(4S)-4-ethyl-2-(4-iodobutyl)-2-methylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is CC[C@@H]1CN(c2nc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(CCCCI)C1.

What is the InChIKey of N-(benzenesulfonyl)-2-[(4S)-4-ethyl-2-(4-iodobutyl)-2-methylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?

The InChIKey is ANYHGKVAIRBAGK-IHOKFDBFSA-N. The full InChI is InChI=1S/C32H39F3IN5O4S/c1-3-23-21-30(2,14-7-8-18-36)40(22-23)28-25(29(42)39-46(43,44)24-9-5-4-6-10-24)11-12-26(37-28)41-19-13-27(38-41)45-20-17-31(15-16-31)32(33,34)35/h4-6,9-13,19,23H,3,7-8,14-18,20-22H2,1-2H3,(H,39,42)/t23-,30?/m0/s1.

What are the key properties of N-(benzenesulfonyl)-2-[(4S)-4-ethyl-2-(4-iodobutyl)-2-methylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide?

N-(benzenesulfonyl)-2-[(4S)-4-ethyl-2-(4-iodobutyl)-2-methylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 773.66 g/mol, XLogP of 7.10, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(benzenesulfonyl)-2-[(4S)-4-ethyl-2-(4-iodobutyl)-2-methylpyrrolidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134398742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).