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

C26H22ClF3N8O — CID 176755434

About 2-[(6-chloro-2-methylindazol-5-yl)amino]-5-[(1-cyclobutyl-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-cyclobutyl-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 176755434) has the molecular formula C26H22ClF3N8O and a molecular weight of 554.96 g/mol. Its IUPAC name is 2-[(6-chloro-2-methylindazol-5-yl)amino]-5-[(1-cyclobutyl-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-cyclobutyl-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one
• PubChem CID: 176755434
• Molecular Formula: C26H22ClF3N8O
• Molecular Weight: 554.96 g/mol
• Exact Mass: 554.16
• IUPAC Name: 2-[(6-chloro-2-methylindazol-5-yl)amino]-5-[(1-cyclobutyl-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one
• SMILES: Cn1cc2cc(Nc3nc(=O)c(Cc4ncn(C5CCC5)n4)cn3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
• InChI: InChI=1S/C26H22ClF3N8O/c1-36-10-15-6-23(18(27)8-22(15)34-36)32-26-33-25(39)16(7-24-31-13-38(35-24)17-3-2-4-17)12-37(26)11-14-5-20(29)21(30)9-19(14)28/h5-6,8-10,12-13,17H,2-4,7,11H2,1H3,(H,32,33,39)
• InChIKey: MYRUHVBBZDIXQM-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 95.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.96
LogP ≤ 5	4.90
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-cyclobutyl-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-cyclobutyl-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 176755434) is 2-[(6-chloro-2-methylindazol-5-yl)amino]-5-[(1-cyclobutyl-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-cyclobutyl-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-cyclobutyl-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one is Cn1cc2cc(Nc3nc(=O)c(Cc4ncn(C5CCC5)n4)cn3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1.

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

The InChIKey is MYRUHVBBZDIXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N8O/c1-36-10-15-6-23(18(27)8-22(15)34-36)32-26-33-25(39)16(7-24-31-13-38(35-24)17-3-2-4-17)12-37(26)11-14-5-20(29)21(30)9-19(14)28/h5-6,8-10,12-13,17H,2-4,7,11H2,1H3,(H,32,33,39).

What are the key properties of 2-[(6-chloro-2-methylindazol-5-yl)amino]-5-[(1-cyclobutyl-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-cyclobutyl-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 554.96 g/mol, XLogP of 4.90, 7 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-cyclobutyl-1,2,4-triazol-3-yl)methyl]-1-[(2,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 176755434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).