3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(difluoromethyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile

C24H18ClF3N6O3S — CID 171903496

About 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(difluoromethyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(difluoromethyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903496) has the molecular formula C24H18ClF3N6O3S and a molecular weight of 562.96 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(difluoromethyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(difluoromethyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 171903496
• Molecular Formula: C24H18ClF3N6O3S
• Molecular Weight: 562.96 g/mol
• Exact Mass: 562.08
• IUPAC Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(difluoromethyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• SMILES: COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4nc(C(F)F)n(C)c24)C(=O)N3CCC#N)c(Cl)cc1F
• InChI: InChI=1S/C24H18ClF3N6O3S/c1-32-19-14(31-22(32)21(27)28)9-30-10-16(19)34-23(35)20-15(33(24(34)36)5-3-4-29)8-18(38-20)11-6-17(37-2)13(26)7-12(11)25/h6-10,15,20-21H,3,5H2,1-2H3
• InChIKey: KDKHYQHUDLMYQI-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 104.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.96
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(difluoromethyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(difluoromethyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903496) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(difluoromethyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

What is the SMILES notation for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(difluoromethyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The canonical SMILES for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(difluoromethyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4nc(C(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-[2-(difluoromethyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The InChIKey is KDKHYQHUDLMYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N6O3S/c1-32-19-14(31-22(32)21(27)28)9-30-10-16(19)34-23(35)20-15(33(24(34)36)5-3-4-29)8-18(38-20)11-6-17(37-2)13(26)7-12(11)25/h6-10,15,20-21H,3,5H2,1-2H3.

What are the key properties of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(difluoromethyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(difluoromethyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 562.96 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(difluoromethyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 171903496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).