1-(3-chloro-4-fluorophenyl)-7-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-3-(5-methylpyridazin-3-yl)pyrido[4,3-d]pyrimidine-2,4-dione

C23H18ClF3N6O3 — CID 172538028

About 1-(3-chloro-4-fluorophenyl)-7-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-3-(5-methylpyridazin-3-yl)pyrido[4,3-d]pyrimidine-2,4-dione

1-(3-chloro-4-fluorophenyl)-7-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-3-(5-methylpyridazin-3-yl)pyrido[4,3-d]pyrimidine-2,4-dione (PubChem CID 172538028) has the molecular formula C23H18ClF3N6O3 and a molecular weight of 518.88 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-7-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-3-(5-methylpyridazin-3-yl)pyrido[4,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-(3-chloro-4-fluorophenyl)-7-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-3-(5-methylpyridazin-3-yl)pyrido[4,3-d]pyrimidine-2,4-dione
• PubChem CID: 172538028
• Molecular Formula: C23H18ClF3N6O3
• Molecular Weight: 518.88 g/mol
• Exact Mass: 518.11
• IUPAC Name: 1-(3-chloro-4-fluorophenyl)-7-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-3-(5-methylpyridazin-3-yl)pyrido[4,3-d]pyrimidine-2,4-dione
• SMILES: COc1nc(N2CCC(F)(F)C2)cc2c1c(=O)n(-c1cc(C)cnn1)c(=O)n2-c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C23H18ClF3N6O3/c1-12-7-18(30-28-10-12)33-21(34)19-16(32(22(33)35)13-3-4-15(25)14(24)8-13)9-17(29-20(19)36-2)31-6-5-23(26,27)11-31/h3-4,7-10H,5-6,11H2,1-2H3
• InChIKey: ICBXHBDDMNGYHC-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 95.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.88
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-7-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-3-(5-methylpyridazin-3-yl)pyrido[4,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-(3-chloro-4-fluorophenyl)-7-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-3-(5-methylpyridazin-3-yl)pyrido[4,3-d]pyrimidine-2,4-dione (CID 172538028) is 1-(3-chloro-4-fluorophenyl)-7-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-3-(5-methylpyridazin-3-yl)pyrido[4,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-7-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-3-(5-methylpyridazin-3-yl)pyrido[4,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-7-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-3-(5-methylpyridazin-3-yl)pyrido[4,3-d]pyrimidine-2,4-dione is COc1nc(N2CCC(F)(F)C2)cc2c1c(=O)n(-c1cc(C)cnn1)c(=O)n2-c1ccc(F)c(Cl)c1.

What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-7-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-3-(5-methylpyridazin-3-yl)pyrido[4,3-d]pyrimidine-2,4-dione?

The InChIKey is ICBXHBDDMNGYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N6O3/c1-12-7-18(30-28-10-12)33-21(34)19-16(32(22(33)35)13-3-4-15(25)14(24)8-13)9-17(29-20(19)36-2)31-6-5-23(26,27)11-31/h3-4,7-10H,5-6,11H2,1-2H3.

What are the key properties of 1-(3-chloro-4-fluorophenyl)-7-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-3-(5-methylpyridazin-3-yl)pyrido[4,3-d]pyrimidine-2,4-dione?

1-(3-chloro-4-fluorophenyl)-7-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-3-(5-methylpyridazin-3-yl)pyrido[4,3-d]pyrimidine-2,4-dione has a molecular weight of 518.88 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-fluorophenyl)-7-(3,3-difluoropyrrolidin-1-yl)-5-methoxy-3-(5-methylpyridazin-3-yl)pyrido[4,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 172538028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).