1-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-fluorophenyl]ethanone

C34H35F4N3O — CID 159203465

About 1-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-fluorophenyl]ethanone

1-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-fluorophenyl]ethanone (PubChem CID 159203465) has the molecular formula C34H35F4N3O and a molecular weight of 577.67 g/mol. Its IUPAC name is 1-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-fluorophenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-fluorophenyl]ethanone
• PubChem CID: 159203465
• Molecular Formula: C34H35F4N3O
• Molecular Weight: 577.67 g/mol
• Exact Mass: 577.27
• IUPAC Name: 1-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-fluorophenyl]ethanone
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C(C)=O)c(F)c1)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C
• InChI: InChI=1S/C34H35F4N3O/c1-7-22-10-9-11-23(8-2)30(22)41-31(24-13-15-27(21(4)42)29(35)17-24)28-19-40(33(5,6)32(28)39-41)18-25-12-14-26(16-20(25)3)34(36,37)38/h9-17H,7-8,18-19H2,1-6H3
• InChIKey: IUZSKMFXHVIRJG-UHFFFAOYSA-N
• XLogP: 8.58
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.67
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-fluorophenyl]ethanone?

The IUPAC name of 1-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-fluorophenyl]ethanone (CID 159203465) is 1-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-fluorophenyl]ethanone.

What is the SMILES notation for 1-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-fluorophenyl]ethanone?

The canonical SMILES for 1-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-fluorophenyl]ethanone is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C(C)=O)c(F)c1)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.

What is the InChIKey of 1-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-fluorophenyl]ethanone?

The InChIKey is IUZSKMFXHVIRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F4N3O/c1-7-22-10-9-11-23(8-2)30(22)41-31(24-13-15-27(21(4)42)29(35)17-24)28-19-40(33(5,6)32(28)39-41)18-25-12-14-26(16-20(25)3)34(36,37)38/h9-17H,7-8,18-19H2,1-6H3.

What are the key properties of 1-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-fluorophenyl]ethanone?

1-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-fluorophenyl]ethanone has a molecular weight of 577.67 g/mol, XLogP of 8.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-fluorophenyl]ethanone is sourced from PubChem (CID 159203465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).