4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid

C35H32F6N4O2 — CID 149463151

About 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid

4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid (PubChem CID 149463151) has the molecular formula C35H32F6N4O2 and a molecular weight of 654.66 g/mol. Its IUPAC name is 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid
• PubChem CID: 149463151
• Molecular Formula: C35H32F6N4O2
• Molecular Weight: 654.66 g/mol
• Exact Mass: 654.24
• IUPAC Name: 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C(=O)O)c3[nH]ccc13)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
• InChI: InChI=1S/C35H32F6N4O2/c1-5-19-8-7-9-20(6-2)29(19)45-30(24-12-13-25(32(46)47)28-23(24)14-15-42-28)26-18-44(33(3,4)31(26)43-45)17-21-10-11-22(34(36,37)38)16-27(21)35(39,40)41/h7-16,42H,5-6,17-18H2,1-4H3,(H,46,47)
• InChIKey: YZXCPMVFLDPJCX-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 74.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.66
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid?

The IUPAC name of 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid (CID 149463151) is 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid.

What is the SMILES notation for 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid?

The canonical SMILES for 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C(=O)O)c3[nH]ccc13)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C.

What is the InChIKey of 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid?

The InChIKey is YZXCPMVFLDPJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F6N4O2/c1-5-19-8-7-9-20(6-2)29(19)45-30(24-12-13-25(32(46)47)28-23(24)14-15-42-28)26-18-44(33(3,4)31(26)43-45)17-21-10-11-22(34(36,37)38)16-27(21)35(39,40)41/h7-16,42H,5-6,17-18H2,1-4H3,(H,46,47).

What are the key properties of 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid?

4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid has a molecular weight of 654.66 g/mol, XLogP of 9.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole-7-carboxylic acid is sourced from PubChem (CID 149463151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).