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

C24H16ClF3N6O3S — CID 170772322

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

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 170772322) has the molecular formula C24H16ClF3N6O3S and a molecular weight of 560.95 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-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-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 170772322
• Molecular Formula: C24H16ClF3N6O3S
• Molecular Weight: 560.95 g/mol
• Exact Mass: 560.06
• IUPAC Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• SMILES: COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4cnn(CC(F)F)c24)c(=O)n3CCC#N)c(Cl)cc1F
• InChI: InChI=1S/C24H16ClF3N6O3S/c1-37-18-5-13(14(25)6-15(18)26)19-7-16-22(38-19)23(35)34(24(36)32(16)4-2-3-29)17-10-30-8-12-9-31-33(21(12)17)11-20(27)28/h5-10,20H,2,4,11H2,1H3
• InChIKey: LCOOLRIPZCPCFH-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 107.73 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.95
LogP ≤ 5	4.61
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-(2,2-difluoroethyl)pyrazolo[4,3-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-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 170772322) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-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-(2,2-difluoroethyl)pyrazolo[4,3-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-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4cnn(CC(F)F)c24)c(=O)n3CCC#N)c(Cl)cc1F.

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

The InChIKey is LCOOLRIPZCPCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N6O3S/c1-37-18-5-13(14(25)6-15(18)26)19-7-16-22(38-19)23(35)34(24(36)32(16)4-2-3-29)17-10-30-8-12-9-31-33(21(12)17)11-20(27)28/h5-10,20H,2,4,11H2,1H3.

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

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 560.95 g/mol, XLogP of 4.61, 7 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-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 170772322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).