[5-ethyl-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methylquinolin-8-yl)methanone

C27H25F3N4O — CID 170126505

About [5-ethyl-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methylquinolin-8-yl)methanone

[5-ethyl-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methylquinolin-8-yl)methanone (PubChem CID 170126505) has the molecular formula C27H25F3N4O and a molecular weight of 478.52 g/mol. Its IUPAC name is [5-ethyl-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methylquinolin-8-yl)methanone.

Molecular Properties

• Compound Name: [5-ethyl-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methylquinolin-8-yl)methanone
• PubChem CID: 170126505
• Molecular Formula: C27H25F3N4O
• Molecular Weight: 478.52 g/mol
• Exact Mass: 478.20
• IUPAC Name: [5-ethyl-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methylquinolin-8-yl)methanone
• SMILES: CCC1Cc2c(nn(C)c2-c2cc(F)c(F)c(F)c2)C(C)N1C(=O)c1cc(C)cc2cccnc12
• InChI: InChI=1S/C27H25F3N4O/c1-5-18-13-19-24(32-33(4)26(19)17-11-21(28)23(30)22(29)12-17)15(3)34(18)27(35)20-10-14(2)9-16-7-6-8-31-25(16)20/h6-12,15,18H,5,13H2,1-4H3
• InChIKey: QPHFKTJQIKQICK-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.52
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-ethyl-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methylquinolin-8-yl)methanone?

The IUPAC name of [5-ethyl-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methylquinolin-8-yl)methanone (CID 170126505) is [5-ethyl-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methylquinolin-8-yl)methanone.

What is the SMILES notation for [5-ethyl-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methylquinolin-8-yl)methanone?

The canonical SMILES for [5-ethyl-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methylquinolin-8-yl)methanone is CCC1Cc2c(nn(C)c2-c2cc(F)c(F)c(F)c2)C(C)N1C(=O)c1cc(C)cc2cccnc12.

What is the InChIKey of [5-ethyl-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methylquinolin-8-yl)methanone?

The InChIKey is QPHFKTJQIKQICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O/c1-5-18-13-19-24(32-33(4)26(19)17-11-21(28)23(30)22(29)12-17)15(3)34(18)27(35)20-10-14(2)9-16-7-6-8-31-25(16)20/h6-12,15,18H,5,13H2,1-4H3.

What are the key properties of [5-ethyl-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methylquinolin-8-yl)methanone?

[5-ethyl-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methylquinolin-8-yl)methanone has a molecular weight of 478.52 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-ethyl-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methylquinolin-8-yl)methanone is sourced from PubChem (CID 170126505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).