2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[(2E,4E)-5-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-2,4-dien-3-yl]-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide;ethane

C29H40F5N5O2S — CID 176694581

About 2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[(2E,4E)-5-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-2,4-dien-3-yl]-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide;ethane

2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[(2E,4E)-5-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-2,4-dien-3-yl]-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide;ethane (PubChem CID 176694581) has the molecular formula C29H40F5N5O2S and a molecular weight of 617.73 g/mol. Its IUPAC name is 2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[(2E,4E)-5-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-2,4-dien-3-yl]-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide;ethane.

Molecular Properties

• Compound Name: 2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[(2E,4E)-5-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-2,4-dien-3-yl]-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide;ethane
• PubChem CID: 176694581
• Molecular Formula: C29H40F5N5O2S
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.28
• IUPAC Name: 2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[(2E,4E)-5-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-2,4-dien-3-yl]-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide;ethane
• SMILES: C=S(C)(=O)/C(=C/C(=C\C)NC(=O)c1c(N2CCCC(F)(F)CC2)nc(C(F)(F)F)c(-c2cnn(C)c2)c1C)CC.CC
• InChI: InChI=1S/C27H34F5N5O2S.C2H6/c1-7-19(14-20(8-2)40(5,6)39)34-25(38)22-17(3)21(18-15-33-36(4)16-18)23(27(30,31)32)35-24(22)37-12-9-10-26(28,29)11-13-37;1-2/h7,14-16H,5,8-13H2,1-4,6H3,(H,34,38);1-2H3/b19-7+,20-14+
• InChIKey: JPDBTOUIDPVMMR-PDNFJNDTSA-N
• XLogP: 6.73
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[(2E,4E)-5-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-2,4-dien-3-yl]-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide;ethane?

The IUPAC name of 2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[(2E,4E)-5-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-2,4-dien-3-yl]-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide;ethane (CID 176694581) is 2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[(2E,4E)-5-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-2,4-dien-3-yl]-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide;ethane.

What is the SMILES notation for 2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[(2E,4E)-5-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-2,4-dien-3-yl]-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide;ethane?

The canonical SMILES for 2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[(2E,4E)-5-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-2,4-dien-3-yl]-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide;ethane is C=S(C)(=O)/C(=C/C(=C\C)NC(=O)c1c(N2CCCC(F)(F)CC2)nc(C(F)(F)F)c(-c2cnn(C)c2)c1C)CC.CC.

What is the InChIKey of 2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[(2E,4E)-5-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-2,4-dien-3-yl]-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide;ethane?

The InChIKey is JPDBTOUIDPVMMR-PDNFJNDTSA-N. The full InChI is InChI=1S/C27H34F5N5O2S.C2H6/c1-7-19(14-20(8-2)40(5,6)39)34-25(38)22-17(3)21(18-15-33-36(4)16-18)23(27(30,31)32)35-24(22)37-12-9-10-26(28,29)11-13-37;1-2/h7,14-16H,5,8-13H2,1-4,6H3,(H,34,38);1-2H3/b19-7+,20-14+;.

What are the key properties of 2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[(2E,4E)-5-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-2,4-dien-3-yl]-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide;ethane?

2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[(2E,4E)-5-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-2,4-dien-3-yl]-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide;ethane has a molecular weight of 617.73 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[(2E,4E)-5-(methyl-methylidene-oxo-λ6-sulfanyl)hepta-2,4-dien-3-yl]-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide;ethane is sourced from PubChem (CID 176694581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).