2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-(trifluoromethyl)benzonitrile

C24H16F3N7O2S — CID 171903319

About 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-(trifluoromethyl)benzonitrile

2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-(trifluoromethyl)benzonitrile (PubChem CID 171903319) has the molecular formula C24H16F3N7O2S and a molecular weight of 523.50 g/mol. Its IUPAC name is 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-(trifluoromethyl)benzonitrile
• PubChem CID: 171903319
• Molecular Formula: C24H16F3N7O2S
• Molecular Weight: 523.50 g/mol
• Exact Mass: 523.10
• IUPAC Name: 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-(trifluoromethyl)benzonitrile
• SMILES: Cn1ncc2cncc(N3C(=O)C4SC(c5ccc(C(F)(F)F)cc5C#N)=CC4N(CCC#N)C3=O)c21
• InChI: InChI=1S/C24H16F3N7O2S/c1-32-20-14(11-31-32)10-30-12-18(20)34-22(35)21-17(33(23(34)36)6-2-5-28)8-19(37-21)16-4-3-15(24(25,26)27)7-13(16)9-29/h3-4,7-8,10-12,17,21H,2,6H2,1H3
• InChIKey: RZQKJOUKBMCNJB-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 118.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.50
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-(trifluoromethyl)benzonitrile?

The IUPAC name of 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-(trifluoromethyl)benzonitrile (CID 171903319) is 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-(trifluoromethyl)benzonitrile?

The canonical SMILES for 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-(trifluoromethyl)benzonitrile is Cn1ncc2cncc(N3C(=O)C4SC(c5ccc(C(F)(F)F)cc5C#N)=CC4N(CCC#N)C3=O)c21.

What is the InChIKey of 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-(trifluoromethyl)benzonitrile?

The InChIKey is RZQKJOUKBMCNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N7O2S/c1-32-20-14(11-31-32)10-30-12-18(20)34-22(35)21-17(33(23(34)36)6-2-5-28)8-19(37-21)16-4-3-15(24(25,26)27)7-13(16)9-29/h3-4,7-8,10-12,17,21H,2,6H2,1H3.

What are the key properties of 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-(trifluoromethyl)benzonitrile?

2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 523.50 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171903319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).