4-chloro-3-[5-methoxy-3-(5-methylpyridazin-3-yl)-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile

C27H16ClF3N6O3 — CID 172537773

About 4-chloro-3-[5-methoxy-3-(5-methylpyridazin-3-yl)-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile

4-chloro-3-[5-methoxy-3-(5-methylpyridazin-3-yl)-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile (PubChem CID 172537773) has the molecular formula C27H16ClF3N6O3 and a molecular weight of 564.91 g/mol. Its IUPAC name is 4-chloro-3-[5-methoxy-3-(5-methylpyridazin-3-yl)-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-chloro-3-[5-methoxy-3-(5-methylpyridazin-3-yl)-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile
• PubChem CID: 172537773
• Molecular Formula: C27H16ClF3N6O3
• Molecular Weight: 564.91 g/mol
• Exact Mass: 564.09
• IUPAC Name: 4-chloro-3-[5-methoxy-3-(5-methylpyridazin-3-yl)-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile
• SMILES: COc1nc(-c2cc(C#N)ccc2Cl)cc2c1c(=O)n(-c1cc(C)cnn1)c(=O)n2Cc1cc(F)c(F)c(F)c1
• InChI: InChI=1S/C27H16ClF3N6O3/c1-13-5-22(35-33-11-13)37-26(38)23-21(36(27(37)39)12-15-7-18(29)24(31)19(30)8-15)9-20(34-25(23)40-2)16-6-14(10-32)3-4-17(16)28/h3-9,11H,12H2,1-2H3
• InChIKey: WWEPOPUTLIJTDB-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 115.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.91
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-methoxy-3-(5-methylpyridazin-3-yl)-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile?

The IUPAC name of 4-chloro-3-[5-methoxy-3-(5-methylpyridazin-3-yl)-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile (CID 172537773) is 4-chloro-3-[5-methoxy-3-(5-methylpyridazin-3-yl)-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile.

What is the SMILES notation for 4-chloro-3-[5-methoxy-3-(5-methylpyridazin-3-yl)-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile?

The canonical SMILES for 4-chloro-3-[5-methoxy-3-(5-methylpyridazin-3-yl)-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile is COc1nc(-c2cc(C#N)ccc2Cl)cc2c1c(=O)n(-c1cc(C)cnn1)c(=O)n2Cc1cc(F)c(F)c(F)c1.

What is the InChIKey of 4-chloro-3-[5-methoxy-3-(5-methylpyridazin-3-yl)-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile?

The InChIKey is WWEPOPUTLIJTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClF3N6O3/c1-13-5-22(35-33-11-13)37-26(38)23-21(36(27(37)39)12-15-7-18(29)24(31)19(30)8-15)9-20(34-25(23)40-2)16-6-14(10-32)3-4-17(16)28/h3-9,11H,12H2,1-2H3.

What are the key properties of 4-chloro-3-[5-methoxy-3-(5-methylpyridazin-3-yl)-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile?

4-chloro-3-[5-methoxy-3-(5-methylpyridazin-3-yl)-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile has a molecular weight of 564.91 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[5-methoxy-3-(5-methylpyridazin-3-yl)-2,4-dioxo-1-[(3,4,5-trifluorophenyl)methyl]pyrido[4,3-d]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 172537773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).