3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one

C26H25F4N7O3 — CID 122474054

About 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one

3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 122474054) has the molecular formula C26H25F4N7O3 and a molecular weight of 559.52 g/mol. Its IUPAC name is 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one
• PubChem CID: 122474054
• Molecular Formula: C26H25F4N7O3
• Molecular Weight: 559.52 g/mol
• Exact Mass: 559.20
• IUPAC Name: 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one
• SMILES: COc1cc(OC)c(F)c(N2Cc3cnc(-c4cn(C)nc4C)cc3N(Cc3cnn(CC(F)F)c3)C2=O)c1F
• InChI: InChI=1S/C26H25F4N7O3/c1-14-17(12-34(2)33-14)18-5-19-16(8-31-18)11-37(25-23(29)20(39-3)6-21(40-4)24(25)30)26(38)36(19)10-15-7-32-35(9-15)13-22(27)28/h5-9,12,22H,10-11,13H2,1-4H3
• InChIKey: NBBFZMJSWYPCHY-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 90.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one?

The IUPAC name of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one (CID 122474054) is 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one.

What is the SMILES notation for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one?

The canonical SMILES for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one is COc1cc(OC)c(F)c(N2Cc3cnc(-c4cn(C)nc4C)cc3N(Cc3cnn(CC(F)F)c3)C2=O)c1F.

What is the InChIKey of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one?

The InChIKey is NBBFZMJSWYPCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N7O3/c1-14-17(12-34(2)33-14)18-5-19-16(8-31-18)11-37(25-23(29)20(39-3)6-21(40-4)24(25)30)26(38)36(19)10-15-7-32-35(9-15)13-22(27)28/h5-9,12,22H,10-11,13H2,1-4H3.

What are the key properties of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one?

3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 559.52 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]-7-(1,3-dimethylpyrazol-4-yl)-4H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 122474054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).