3-[6-(2-chloro-4,5-difluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile

C22H15ClF2N6O2S — CID 171903334

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

3-[6-(2-chloro-4,5-difluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903334) has the molecular formula C22H15ClF2N6O2S and a molecular weight of 500.92 g/mol. Its IUPAC name is 3-[6-(2-chloro-4,5-difluorophenyl)-3-(1-methylpyrazolo[4,3-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-4,5-difluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 171903334
• Molecular Formula: C22H15ClF2N6O2S
• Molecular Weight: 500.92 g/mol
• Exact Mass: 500.06
• IUPAC Name: 3-[6-(2-chloro-4,5-difluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• SMILES: Cn1ncc2cncc(N3C(=O)C4SC(c5cc(F)c(F)cc5Cl)=CC4N(CCC#N)C3=O)c21
• InChI: InChI=1S/C22H15ClF2N6O2S/c1-29-19-11(9-28-29)8-27-10-17(19)31-21(32)20-16(30(22(31)33)4-2-3-26)7-18(34-20)12-5-14(24)15(25)6-13(12)23/h5-10,16,20H,2,4H2,1H3
• InChIKey: ATMSKQBWEWCHPX-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 95.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.92
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4,5-difluorophenyl)-3-(1-methylpyrazolo[4,3-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-4,5-difluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903334) is 3-[6-(2-chloro-4,5-difluorophenyl)-3-(1-methylpyrazolo[4,3-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-4,5-difluorophenyl)-3-(1-methylpyrazolo[4,3-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-4,5-difluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is Cn1ncc2cncc(N3C(=O)C4SC(c5cc(F)c(F)cc5Cl)=CC4N(CCC#N)C3=O)c21.

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

The InChIKey is ATMSKQBWEWCHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF2N6O2S/c1-29-19-11(9-28-29)8-27-10-17(19)31-21(32)20-16(30(22(31)33)4-2-3-26)7-18(34-20)12-5-14(24)15(25)6-13(12)23/h5-10,16,20H,2,4H2,1H3.

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

3-[6-(2-chloro-4,5-difluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 500.92 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-chloro-4,5-difluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 171903334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).