5-(4-chloro-2-fluorophenyl)-7-[4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2,3-dimethylpyrido[4,3-d]pyrimidin-4-one

C24H22ClF3N6O — CID 166830801

About 5-(4-chloro-2-fluorophenyl)-7-[4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2,3-dimethylpyrido[4,3-d]pyrimidin-4-one

5-(4-chloro-2-fluorophenyl)-7-[4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2,3-dimethylpyrido[4,3-d]pyrimidin-4-one (PubChem CID 166830801) has the molecular formula C24H22ClF3N6O and a molecular weight of 502.93 g/mol. Its IUPAC name is 5-(4-chloro-2-fluorophenyl)-7-[4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2,3-dimethylpyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-(4-chloro-2-fluorophenyl)-7-[4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2,3-dimethylpyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 166830801
• Molecular Formula: C24H22ClF3N6O
• Molecular Weight: 502.93 g/mol
• Exact Mass: 502.15
• IUPAC Name: 5-(4-chloro-2-fluorophenyl)-7-[4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2,3-dimethylpyrido[4,3-d]pyrimidin-4-one
• SMILES: Cc1nc2cc(N3CCC(F)(F)C(c4cnn(C)c4)C3)nc(-c3ccc(Cl)cc3F)c2c(=O)n1C
• InChI: InChI=1S/C24H22ClF3N6O/c1-13-30-19-9-20(34-7-6-24(27,28)17(12-34)14-10-29-32(2)11-14)31-22(21(19)23(35)33(13)3)16-5-4-15(25)8-18(16)26/h4-5,8-11,17H,6-7,12H2,1-3H3
• InChIKey: KDXABPIORINFKD-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 68.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.93
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-fluorophenyl)-7-[4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2,3-dimethylpyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 5-(4-chloro-2-fluorophenyl)-7-[4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2,3-dimethylpyrido[4,3-d]pyrimidin-4-one (CID 166830801) is 5-(4-chloro-2-fluorophenyl)-7-[4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2,3-dimethylpyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 5-(4-chloro-2-fluorophenyl)-7-[4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2,3-dimethylpyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 5-(4-chloro-2-fluorophenyl)-7-[4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2,3-dimethylpyrido[4,3-d]pyrimidin-4-one is Cc1nc2cc(N3CCC(F)(F)C(c4cnn(C)c4)C3)nc(-c3ccc(Cl)cc3F)c2c(=O)n1C.

What is the InChIKey of 5-(4-chloro-2-fluorophenyl)-7-[4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2,3-dimethylpyrido[4,3-d]pyrimidin-4-one?

The InChIKey is KDXABPIORINFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N6O/c1-13-30-19-9-20(34-7-6-24(27,28)17(12-34)14-10-29-32(2)11-14)31-22(21(19)23(35)33(13)3)16-5-4-15(25)8-18(16)26/h4-5,8-11,17H,6-7,12H2,1-3H3.

What are the key properties of 5-(4-chloro-2-fluorophenyl)-7-[4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2,3-dimethylpyrido[4,3-d]pyrimidin-4-one?

5-(4-chloro-2-fluorophenyl)-7-[4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2,3-dimethylpyrido[4,3-d]pyrimidin-4-one has a molecular weight of 502.93 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chloro-2-fluorophenyl)-7-[4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidin-1-yl]-2,3-dimethylpyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 166830801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).