2-[(6-chloro-2-methylindazol-5-yl)amino]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one

C23H18ClF3N8O — CID 176755466

About 2-[(6-chloro-2-methylindazol-5-yl)amino]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one

2-[(6-chloro-2-methylindazol-5-yl)amino]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 176755466) has the molecular formula C23H18ClF3N8O and a molecular weight of 514.90 g/mol. Its IUPAC name is 2-[(6-chloro-2-methylindazol-5-yl)amino]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(6-chloro-2-methylindazol-5-yl)amino]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one
• PubChem CID: 176755466
• Molecular Formula: C23H18ClF3N8O
• Molecular Weight: 514.90 g/mol
• Exact Mass: 514.12
• IUPAC Name: 2-[(6-chloro-2-methylindazol-5-yl)amino]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one
• SMILES: Cn1cnc(Cc2cn(Cc3cc(F)c(F)cc3F)c(Nc3cc4cn(C)nc4cc3Cl)nc2=O)n1
• InChI: InChI=1S/C23H18ClF3N8O/c1-33-8-13-4-20(15(24)6-19(13)31-33)29-23-30-22(36)14(5-21-28-11-34(2)32-21)10-35(23)9-12-3-17(26)18(27)7-16(12)25/h3-4,6-8,10-11H,5,9H2,1-2H3,(H,29,30,36)
• InChIKey: KRIHILPFZUKQOM-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 95.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.90
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-2-methylindazol-5-yl)amino]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one?

The IUPAC name of 2-[(6-chloro-2-methylindazol-5-yl)amino]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 176755466) is 2-[(6-chloro-2-methylindazol-5-yl)amino]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

What is the SMILES notation for 2-[(6-chloro-2-methylindazol-5-yl)amino]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one?

The canonical SMILES for 2-[(6-chloro-2-methylindazol-5-yl)amino]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one is Cn1cnc(Cc2cn(Cc3cc(F)c(F)cc3F)c(Nc3cc4cn(C)nc4cc3Cl)nc2=O)n1.

What is the InChIKey of 2-[(6-chloro-2-methylindazol-5-yl)amino]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one?

The InChIKey is KRIHILPFZUKQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N8O/c1-33-8-13-4-20(15(24)6-19(13)31-33)29-23-30-22(36)14(5-21-28-11-34(2)32-21)10-35(23)9-12-3-17(26)18(27)7-16(12)25/h3-4,6-8,10-11H,5,9H2,1-2H3,(H,29,30,36).

What are the key properties of 2-[(6-chloro-2-methylindazol-5-yl)amino]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one?

2-[(6-chloro-2-methylindazol-5-yl)amino]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 514.90 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-chloro-2-methylindazol-5-yl)amino]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 176755466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).