6-(2-diethoxyphosphorylacetyl)-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile

C26H27F4N4O4PS — CID 166491411

About 6-(2-diethoxyphosphorylacetyl)-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile

6-(2-diethoxyphosphorylacetyl)-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (PubChem CID 166491411) has the molecular formula C26H27F4N4O4PS and a molecular weight of 598.56 g/mol. Its IUPAC name is 6-(2-diethoxyphosphorylacetyl)-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-(2-diethoxyphosphorylacetyl)-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
• PubChem CID: 166491411
• Molecular Formula: C26H27F4N4O4PS
• Molecular Weight: 598.56 g/mol
• Exact Mass: 598.14
• IUPAC Name: 6-(2-diethoxyphosphorylacetyl)-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile
• SMILES: CCOP(=O)(CC(=O)N1Cc2sc(C#N)c(C)c2C(c2cccc(F)c2-c2cn(C)nc2C(F)(F)F)C1)OCC
• InChI: InChI=1S/C26H27F4N4O4PS/c1-5-37-39(36,38-6-2)14-22(35)34-12-17(23-15(3)20(10-31)40-21(23)13-34)16-8-7-9-19(27)24(16)18-11-33(4)32-25(18)26(28,29)30/h7-9,11,17H,5-6,12-14H2,1-4H3
• InChIKey: FVYKPQLMZOBUJT-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 97.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.56
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-diethoxyphosphorylacetyl)-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

The IUPAC name of 6-(2-diethoxyphosphorylacetyl)-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile (CID 166491411) is 6-(2-diethoxyphosphorylacetyl)-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile.

What is the SMILES notation for 6-(2-diethoxyphosphorylacetyl)-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

The canonical SMILES for 6-(2-diethoxyphosphorylacetyl)-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is CCOP(=O)(CC(=O)N1Cc2sc(C#N)c(C)c2C(c2cccc(F)c2-c2cn(C)nc2C(F)(F)F)C1)OCC.

What is the InChIKey of 6-(2-diethoxyphosphorylacetyl)-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

The InChIKey is FVYKPQLMZOBUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N4O4PS/c1-5-37-39(36,38-6-2)14-22(35)34-12-17(23-15(3)20(10-31)40-21(23)13-34)16-8-7-9-19(27)24(16)18-11-33(4)32-25(18)26(28,29)30/h7-9,11,17H,5-6,12-14H2,1-4H3.

What are the key properties of 6-(2-diethoxyphosphorylacetyl)-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile?

6-(2-diethoxyphosphorylacetyl)-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile has a molecular weight of 598.56 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-diethoxyphosphorylacetyl)-4-[3-fluoro-2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]-3-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carbonitrile is sourced from PubChem (CID 166491411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).