[5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methylquinazolin-4-yl)methanone

C27H26F3N5O — CID 146491825

About [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methylquinazolin-4-yl)methanone

[5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methylquinazolin-4-yl)methanone (PubChem CID 146491825) has the molecular formula C27H26F3N5O and a molecular weight of 493.53 g/mol. Its IUPAC name is [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methylquinazolin-4-yl)methanone.

Molecular Properties

• Compound Name: [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methylquinazolin-4-yl)methanone
• PubChem CID: 146491825
• Molecular Formula: C27H26F3N5O
• Molecular Weight: 493.53 g/mol
• Exact Mass: 493.21
• IUPAC Name: [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methylquinazolin-4-yl)methanone
• SMILES: CCC1Cc2c(nn(C)c2-c2cc(F)c(F)c(F)c2)C(CC)N1C(=O)c1ncnc2ccc(C)cc12
• InChI: InChI=1S/C27H26F3N5O/c1-5-16-12-18-24(33-34(4)26(18)15-10-19(28)23(30)20(29)11-15)22(6-2)35(16)27(36)25-17-9-14(3)7-8-21(17)31-13-32-25/h7-11,13,16,22H,5-6,12H2,1-4H3
• InChIKey: DYIMTCCDSIQFGW-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 63.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.53
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methylquinazolin-4-yl)methanone?

The IUPAC name of [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methylquinazolin-4-yl)methanone (CID 146491825) is [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methylquinazolin-4-yl)methanone.

What is the SMILES notation for [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methylquinazolin-4-yl)methanone?

The canonical SMILES for [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methylquinazolin-4-yl)methanone is CCC1Cc2c(nn(C)c2-c2cc(F)c(F)c(F)c2)C(CC)N1C(=O)c1ncnc2ccc(C)cc12.

What is the InChIKey of [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methylquinazolin-4-yl)methanone?

The InChIKey is DYIMTCCDSIQFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O/c1-5-16-12-18-24(33-34(4)26(18)15-10-19(28)23(30)20(29)11-15)22(6-2)35(16)27(36)25-17-9-14(3)7-8-21(17)31-13-32-25/h7-11,13,16,22H,5-6,12H2,1-4H3.

What are the key properties of [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methylquinazolin-4-yl)methanone?

[5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methylquinazolin-4-yl)methanone has a molecular weight of 493.53 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methylquinazolin-4-yl)methanone is sourced from PubChem (CID 146491825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).