N-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]acetamide

C34H35F5N4O — CID 159836181

About N-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]acetamide

N-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]acetamide (PubChem CID 159836181) has the molecular formula C34H35F5N4O and a molecular weight of 610.67 g/mol. Its IUPAC name is N-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]acetamide
• PubChem CID: 159836181
• Molecular Formula: C34H35F5N4O
• Molecular Weight: 610.67 g/mol
• Exact Mass: 610.27
• IUPAC Name: N-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]acetamide
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(C)=O)cc1F)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C
• InChI: InChI=1S/C34H35F5N4O/c1-7-21-10-9-11-22(8-2)30(21)43-31(25-15-28(36)29(16-27(25)35)40-20(4)44)26-18-42(33(5,6)32(26)41-43)17-23-12-13-24(14-19(23)3)34(37,38)39/h9-16H,7-8,17-18H2,1-6H3,(H,40,44)
• InChIKey: VUOKTLLVHMCNOB-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.67
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]acetamide (CID 159836181) is N-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]acetamide.

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

The canonical SMILES for N-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]acetamide is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(C)=O)cc1F)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.

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

The InChIKey is VUOKTLLVHMCNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F5N4O/c1-7-21-10-9-11-22(8-2)30(21)43-31(25-15-28(36)29(16-27(25)35)40-20(4)44)26-18-42(33(5,6)32(26)41-43)17-23-12-13-24(14-19(23)3)34(37,38)39/h9-16H,7-8,17-18H2,1-6H3,(H,40,44).

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

N-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]acetamide has a molecular weight of 610.67 g/mol, XLogP of 8.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]acetamide is sourced from PubChem (CID 159836181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).