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

C47H28Cl2F8N12O5S2 — CID 170772452

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-fluorophenyl)-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;3-[6-(2-chloro-4-fluorophenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 170772452) has the molecular formula C47H28Cl2F8N12O5S2 and a molecular weight of 1127.84 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;3-[6-(2-chloro-4-fluorophenyl)-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;3-[6-(2-chloro-4-fluorophenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 170772452
• Molecular Formula: C47H28Cl2F8N12O5S2
• Molecular Weight: 1127.84 g/mol
• Exact Mass: 1126.10
• 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;3-[6-(2-chloro-4-fluorophenyl)-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.Cn1c(C(F)(F)F)nc2cncc(-n3c(=O)c4sc(-c5ccc(F)cc5Cl)cc4n(CCC#N)c3=O)c21
• InChI: InChI=1S/C24H15ClF4N6O3S.C23H13ClF4N6O2S/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;1-32-18-14(31-21(32)23(26,27)28)9-30-10-16(18)34-20(35)19-15(33(22(34)36)6-2-5-29)8-17(37-19)12-4-3-11(25)7-13(12)24/h6-10H,3,5H2,1-2H3;3-4,7-10H,2,6H2,1H3
• InChIKey: GXGLRTBDJMATBZ-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 206.23 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.84
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

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;3-[6-(2-chloro-4-fluorophenyl)-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;3-[6-(2-chloro-4-fluorophenyl)-3-[1-methyl-2-(trifluoromethyl)imidazo[4,5-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 170772452) 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;3-[6-(2-chloro-4-fluorophenyl)-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;3-[6-(2-chloro-4-fluorophenyl)-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;3-[6-(2-chloro-4-fluorophenyl)-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.Cn1c(C(F)(F)F)nc2cncc(-n3c(=O)c4sc(-c5ccc(F)cc5Cl)cc4n(CCC#N)c3=O)c21.

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;3-[6-(2-chloro-4-fluorophenyl)-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 GXGLRTBDJMATBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF4N6O3S.C23H13ClF4N6O2S/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;1-32-18-14(31-21(32)23(26,27)28)9-30-10-16(18)34-20(35)19-15(33(22(34)36)6-2-5-29)8-17(37-19)12-4-3-11(25)7-13(12)24/h6-10H,3,5H2,1-2H3;3-4,7-10H,2,6H2,1H3.

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-fluorophenyl)-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;3-[6-(2-chloro-4-fluorophenyl)-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 1127.84 g/mol, XLogP of 9.78, 9 rotatable bonds, 0 hydrogen bond donors, and 19 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;3-[6-(2-chloro-4-fluorophenyl)-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 170772452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).