3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile

C24H15ClF4N6O3S — CID 170772453

About 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 170772453) has the molecular formula C24H15ClF4N6O3S and a molecular weight of 578.94 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 170772453
• Molecular Formula: C24H15ClF4N6O3S
• Molecular Weight: 578.94 g/mol
• Exact Mass: 578.06
• IUPAC Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• SMILES: COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4nc(C(F)(F)F)n(C)c24)c(=O)n3CCC#N)c(Cl)cc1F
• InChI: InChI=1S/C24H15ClF4N6O3S/c1-33-19-14(32-22(33)24(27,28)29)9-31-10-16(19)35-21(36)20-15(34(23(35)37)5-3-4-30)8-18(39-20)11-6-17(38-2)13(26)7-12(11)25/h6-10H,3,5H2,1-2H3
• InChIKey: WTQQHXBECWGHEM-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 107.73 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.94
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 170772453) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

What is the SMILES notation for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The canonical SMILES for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4nc(C(F)(F)F)n(C)c24)c(=O)n3CCC#N)c(Cl)cc1F.

What is the InChIKey of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The InChIKey is WTQQHXBECWGHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF4N6O3S/c1-33-19-14(32-22(33)24(27,28)29)9-31-10-16(19)35-21(36)20-15(34(23(35)37)5-3-4-30)8-18(39-20)11-6-17(38-2)13(26)7-12(11)25/h6-10H,3,5H2,1-2H3.

What are the key properties of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 578.94 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 170772453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).