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

C27H30F3N5O3S — CID 134399597

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

N-(benzenesulfinyl)-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 134399597) has the molecular formula C27H30F3N5O3S and a molecular weight of 561.63 g/mol. Its IUPAC name is N-(benzenesulfinyl)-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(benzenesulfinyl)-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 134399597
• Molecular Formula: C27H30F3N5O3S
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.20
• IUPAC Name: N-(benzenesulfinyl)-6-[3-[[1-(trifluoromethyl)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(F)(F)F)CC4)n3)ccc2C(=O)NS(=O)c2ccccc2)C(C)(C)C1
• InChI: InChI=1S/C27H30F3N5O3S/c1-18-15-25(2,3)34(16-18)23-20(24(36)33-39(37)19-7-5-4-6-8-19)9-10-21(31-23)35-14-11-22(32-35)38-17-26(12-13-26)27(28,29)30/h4-11,14,18H,12-13,15-17H2,1-3H3,(H,33,36)/t18-,39?/m0/s1
• InChIKey: JPZFELXIDHCRGY-KSANNRCLSA-N
• XLogP: 5.07
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(benzenesulfinyl)-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 134399597) is N-(benzenesulfinyl)-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-(benzenesulfinyl)-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-(benzenesulfinyl)-6-[3-[[1-(trifluoromethyl)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(F)(F)F)CC4)n3)ccc2C(=O)NS(=O)c2ccccc2)C(C)(C)C1.

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

The InChIKey is JPZFELXIDHCRGY-KSANNRCLSA-N. The full InChI is InChI=1S/C27H30F3N5O3S/c1-18-15-25(2,3)34(16-18)23-20(24(36)33-39(37)19-7-5-4-6-8-19)9-10-21(31-23)35-14-11-22(32-35)38-17-26(12-13-26)27(28,29)30/h4-11,14,18H,12-13,15-17H2,1-3H3,(H,33,36)/t18-,39?/m0/s1.

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

N-(benzenesulfinyl)-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 561.63 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(benzenesulfinyl)-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134399597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).