[5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[3-methyl-5-(1,2,4-triazol-4-yl)phenyl]methanone

C27H27F3N6O — CID 170125747

About [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[3-methyl-5-(1,2,4-triazol-4-yl)phenyl]methanone

[5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[3-methyl-5-(1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 170125747) has the molecular formula C27H27F3N6O and a molecular weight of 508.55 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]-[3-methyl-5-(1,2,4-triazol-4-yl)phenyl]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]-[3-methyl-5-(1,2,4-triazol-4-yl)phenyl]methanone
• PubChem CID: 170125747
• Molecular Formula: C27H27F3N6O
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.22
• IUPAC Name: [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[3-methyl-5-(1,2,4-triazol-4-yl)phenyl]methanone
• SMILES: CCC1Cc2c(nn(C)c2-c2cc(F)c(F)c(F)c2)C(CC)N1C(=O)c1cc(C)cc(-n2cnnc2)c1
• InChI: InChI=1S/C27H27F3N6O/c1-5-18-12-20-25(33-34(4)26(20)16-10-21(28)24(30)22(29)11-16)23(6-2)36(18)27(37)17-7-15(3)8-19(9-17)35-13-31-32-14-35/h7-11,13-14,18,23H,5-6,12H2,1-4H3
• InChIKey: JXVLTGGTGCGXDV-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 68.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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]-[3-methyl-5-(1,2,4-triazol-4-yl)phenyl]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]-[3-methyl-5-(1,2,4-triazol-4-yl)phenyl]methanone (CID 170125747) is [5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[3-methyl-5-(1,2,4-triazol-4-yl)phenyl]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]-[3-methyl-5-(1,2,4-triazol-4-yl)phenyl]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]-[3-methyl-5-(1,2,4-triazol-4-yl)phenyl]methanone is CCC1Cc2c(nn(C)c2-c2cc(F)c(F)c(F)c2)C(CC)N1C(=O)c1cc(C)cc(-n2cnnc2)c1.

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]-[3-methyl-5-(1,2,4-triazol-4-yl)phenyl]methanone?

The InChIKey is JXVLTGGTGCGXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O/c1-5-18-12-20-25(33-34(4)26(20)16-10-21(28)24(30)22(29)11-16)23(6-2)36(18)27(37)17-7-15(3)8-19(9-17)35-13-31-32-14-35/h7-11,13-14,18,23H,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]-[3-methyl-5-(1,2,4-triazol-4-yl)phenyl]methanone?

[5,7-diethyl-2-methyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[3-methyl-5-(1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 508.55 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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]-[3-methyl-5-(1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 170125747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).