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

C35H34F6N4O — CID 137351984

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-indol-7-yl]methanol

[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indol-7-yl]methanol (PubChem CID 137351984) has the molecular formula C35H34F6N4O and a molecular weight of 640.67 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-indol-7-yl]methanol.

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-indol-7-yl]methanol
• PubChem CID: 137351984
• Molecular Formula: C35H34F6N4O
• Molecular Weight: 640.67 g/mol
• Exact Mass: 640.26
• 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-indol-7-yl]methanol
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(CO)c3[nH]ccc13)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
• InChI: InChI=1S/C35H34F6N4O/c1-5-20-8-7-9-21(6-2)30(20)45-31(26-13-11-23(19-46)29-25(26)14-15-42-29)27-18-44(33(3,4)32(27)43-45)17-22-10-12-24(34(36,37)38)16-28(22)35(39,40)41/h7-16,42,46H,5-6,17-19H2,1-4H3
• InChIKey: ZMUVMPVKYSXUDT-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 57.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.67
LogP ≤ 5	8.93
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-indol-7-yl]methanol?

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-indol-7-yl]methanol (CID 137351984) 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-indol-7-yl]methanol.

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-indol-7-yl]methanol?

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-indol-7-yl]methanol is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(CO)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-indol-7-yl]methanol?

The InChIKey is ZMUVMPVKYSXUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F6N4O/c1-5-20-8-7-9-21(6-2)30(20)45-31(26-13-11-23(19-46)29-25(26)14-15-42-29)27-18-44(33(3,4)32(27)43-45)17-22-10-12-24(34(36,37)38)16-28(22)35(39,40)41/h7-16,42,46H,5-6,17-19H2,1-4H3.

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-indol-7-yl]methanol?

[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indol-7-yl]methanol has a molecular weight of 640.67 g/mol, XLogP of 8.93, 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-indol-7-yl]methanol is sourced from PubChem (CID 137351984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).