8-(4-chlorophenyl)-6-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one

C26H22ClF3N6O2 — CID 139551823

About 8-(4-chlorophenyl)-6-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one

8-(4-chlorophenyl)-6-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 139551823) has the molecular formula C26H22ClF3N6O2 and a molecular weight of 542.95 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-6-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-(4-chlorophenyl)-6-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one
• PubChem CID: 139551823
• Molecular Formula: C26H22ClF3N6O2
• Molecular Weight: 542.95 g/mol
• Exact Mass: 542.14
• IUPAC Name: 8-(4-chlorophenyl)-6-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one
• SMILES: CC(C)(O)Cn1cc2cc(-n3cc4cnc(NCC(F)(F)F)nc4c(-c4ccc(Cl)cc4)c3=O)ccc2n1
• InChI: InChI=1S/C26H22ClF3N6O2/c1-25(2,38)14-35-11-16-9-19(7-8-20(16)34-35)36-12-17-10-31-24(32-13-26(28,29)30)33-22(17)21(23(36)37)15-3-5-18(27)6-4-15/h3-12,38H,13-14H2,1-2H3,(H,32,33)
• InChIKey: ZORAKTWTZMXEFY-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 97.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.95
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-6-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?

The IUPAC name of 8-(4-chlorophenyl)-6-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one (CID 139551823) is 8-(4-chlorophenyl)-6-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-(4-chlorophenyl)-6-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?

The canonical SMILES for 8-(4-chlorophenyl)-6-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one is CC(C)(O)Cn1cc2cc(-n3cc4cnc(NCC(F)(F)F)nc4c(-c4ccc(Cl)cc4)c3=O)ccc2n1.

What is the InChIKey of 8-(4-chlorophenyl)-6-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?

The InChIKey is ZORAKTWTZMXEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N6O2/c1-25(2,38)14-35-11-16-9-19(7-8-20(16)34-35)36-12-17-10-31-24(32-13-26(28,29)30)33-22(17)21(23(36)37)15-3-5-18(27)6-4-15/h3-12,38H,13-14H2,1-2H3,(H,32,33).

What are the key properties of 8-(4-chlorophenyl)-6-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one?

8-(4-chlorophenyl)-6-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 542.95 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-chlorophenyl)-6-[2-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-(2,2,2-trifluoroethylamino)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 139551823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).