[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-fluoro-5-methylphenyl]urea

C34H37F4N5O — CID 158927079

About [4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-fluoro-5-methylphenyl]urea

[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-fluoro-5-methylphenyl]urea (PubChem CID 158927079) has the molecular formula C34H37F4N5O and a molecular weight of 607.70 g/mol. Its IUPAC name is [4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-fluoro-5-methylphenyl]urea.

Molecular Properties

• Compound Name: [4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-fluoro-5-methylphenyl]urea
• PubChem CID: 158927079
• Molecular Formula: C34H37F4N5O
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.29
• IUPAC Name: [4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-fluoro-5-methylphenyl]urea
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1C)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C
• InChI: InChI=1S/C34H37F4N5O/c1-7-21-10-9-11-22(8-2)29(21)43-30(25-16-27(35)28(15-20(25)4)40-32(39)44)26-18-42(33(5,6)31(26)41-43)17-23-12-13-24(14-19(23)3)34(36,37)38/h9-16H,7-8,17-18H2,1-6H3,(H3,39,40,44)
• InChIKey: JIOUAEDZEHUXHX-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 76.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of [4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-fluoro-5-methylphenyl]urea (CID 158927079) is [4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-fluoro-5-methylphenyl]urea.

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

The canonical SMILES for [4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-fluoro-5-methylphenyl]urea is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1C)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.

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

The InChIKey is JIOUAEDZEHUXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F4N5O/c1-7-21-10-9-11-22(8-2)29(21)43-30(25-16-27(35)28(15-20(25)4)40-32(39)44)26-18-42(33(5,6)31(26)41-43)17-23-12-13-24(14-19(23)3)34(36,37)38/h9-16H,7-8,17-18H2,1-6H3,(H3,39,40,44).

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

[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-fluoro-5-methylphenyl]urea has a molecular weight of 607.70 g/mol, XLogP of 8.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2-fluoro-5-methylphenyl]urea is sourced from PubChem (CID 158927079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).