2-(1,1-difluoroethyl)-4-[1-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile

C26H19F3N6OS — CID 147845238

About 2-(1,1-difluoroethyl)-4-[1-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile

2-(1,1-difluoroethyl)-4-[1-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile (PubChem CID 147845238) has the molecular formula C26H19F3N6OS and a molecular weight of 520.54 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-4-[1-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-(1,1-difluoroethyl)-4-[1-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile
• PubChem CID: 147845238
• Molecular Formula: C26H19F3N6OS
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.13
• IUPAC Name: 2-(1,1-difluoroethyl)-4-[1-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile
• SMILES: CCc1cc(=O)n2cc(-n3c(=S)n(-c4ccc(C#N)c(C(C)(F)F)c4)c4nccc(C)c43)cc(F)c2n1
• InChI: InChI=1S/C26H19F3N6OS/c1-4-16-9-21(36)33-13-18(11-20(27)23(33)32-16)34-22-14(2)7-8-31-24(22)35(25(34)37)17-6-5-15(12-30)19(10-17)26(3,28)29/h5-11,13H,4H2,1-3H3
• InChIKey: HTTKOKKPEMUROT-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 80.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-4-[1-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile?

The IUPAC name of 2-(1,1-difluoroethyl)-4-[1-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile (CID 147845238) is 2-(1,1-difluoroethyl)-4-[1-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile.

What is the SMILES notation for 2-(1,1-difluoroethyl)-4-[1-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile?

The canonical SMILES for 2-(1,1-difluoroethyl)-4-[1-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile is CCc1cc(=O)n2cc(-n3c(=S)n(-c4ccc(C#N)c(C(C)(F)F)c4)c4nccc(C)c43)cc(F)c2n1.

What is the InChIKey of 2-(1,1-difluoroethyl)-4-[1-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile?

The InChIKey is HTTKOKKPEMUROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6OS/c1-4-16-9-21(36)33-13-18(11-20(27)23(33)32-16)34-22-14(2)7-8-31-24(22)35(25(34)37)17-6-5-15(12-30)19(10-17)26(3,28)29/h5-11,13H,4H2,1-3H3.

What are the key properties of 2-(1,1-difluoroethyl)-4-[1-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile?

2-(1,1-difluoroethyl)-4-[1-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile has a molecular weight of 520.54 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,1-difluoroethyl)-4-[1-(2-ethyl-9-fluoro-4-oxopyrido[1,2-a]pyrimidin-7-yl)-7-methyl-2-sulfanylideneimidazo[4,5-b]pyridin-3-yl]benzonitrile is sourced from PubChem (CID 147845238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).