N-(benzenesulfonyl)-6-[3-[[1-(2-fluoropropan-2-yl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C29H36FN5O4S — CID 166761913

About N-(benzenesulfonyl)-6-[3-[[1-(2-fluoropropan-2-yl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide

N-(benzenesulfonyl)-6-[3-[[1-(2-fluoropropan-2-yl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 166761913) has the molecular formula C29H36FN5O4S and a molecular weight of 569.70 g/mol. Its IUPAC name is N-(benzenesulfonyl)-6-[3-[[1-(2-fluoropropan-2-yl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(benzenesulfonyl)-6-[3-[[1-(2-fluoropropan-2-yl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 166761913
• Molecular Formula: C29H36FN5O4S
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.25
• IUPAC Name: N-(benzenesulfonyl)-6-[3-[[1-(2-fluoropropan-2-yl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: C[C@@H]1CN(c2nc(-n3ccc(OCC4(C(C)(C)F)CC4)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1
• InChI: InChI=1S/C29H36FN5O4S/c1-20-17-27(2,3)34(18-20)25-22(26(36)33-40(37,38)21-9-7-6-8-10-21)11-12-23(31-25)35-16-13-24(32-35)39-19-29(14-15-29)28(4,5)30/h6-13,16,20H,14-15,17-19H2,1-5H3,(H,33,36)/t20-/m0/s1
• InChIKey: KVPPZBJQPMDZMC-FQEVSTJZSA-N
• XLogP: 4.92
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(benzenesulfonyl)-6-[3-[[1-(2-fluoropropan-2-yl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 166761913) is N-(benzenesulfonyl)-6-[3-[[1-(2-fluoropropan-2-yl)cyclopropyl]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-[[1-(2-fluoropropan-2-yl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-(benzenesulfonyl)-6-[3-[[1-(2-fluoropropan-2-yl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is C[C@@H]1CN(c2nc(-n3ccc(OCC4(C(C)(C)F)CC4)n3)ccc2C(=O)NS(=O)(=O)c2ccccc2)C(C)(C)C1.

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

The InChIKey is KVPPZBJQPMDZMC-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H36FN5O4S/c1-20-17-27(2,3)34(18-20)25-22(26(36)33-40(37,38)21-9-7-6-8-10-21)11-12-23(31-25)35-16-13-24(32-35)39-19-29(14-15-29)28(4,5)30/h6-13,16,20H,14-15,17-19H2,1-5H3,(H,33,36)/t20-/m0/s1.

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

N-(benzenesulfonyl)-6-[3-[[1-(2-fluoropropan-2-yl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 569.70 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(benzenesulfonyl)-6-[3-[[1-(2-fluoropropan-2-yl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 166761913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).