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

C35H34F6N4 — CID 137351735

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

4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-3-methyl-1H-indole (PubChem CID 137351735) has the molecular formula C35H34F6N4 and a molecular weight of 624.67 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]-3-methyl-1H-indole.

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]-3-methyl-1H-indole
• PubChem CID: 137351735
• Molecular Formula: C35H34F6N4
• Molecular Weight: 624.67 g/mol
• Exact Mass: 624.27
• 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]-3-methyl-1H-indole
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1cccc3[nH]cc(C)c13)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
• InChI: InChI=1S/C35H34F6N4/c1-6-21-10-8-11-22(7-2)30(21)45-31(25-12-9-13-28-29(25)20(3)17-42-28)26-19-44(33(4,5)32(26)43-45)18-23-14-15-24(34(36,37)38)16-27(23)35(39,40)41/h8-17,42H,6-7,18-19H2,1-5H3
• InChIKey: HPMYQLIDCDHOCA-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 36.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.67
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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]-3-methyl-1H-indole?

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]-3-methyl-1H-indole (CID 137351735) is 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-3-methyl-1H-indole.

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]-3-methyl-1H-indole?

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]-3-methyl-1H-indole is CCc1cccc(CC)c1-n1nc2c(c1-c1cccc3[nH]cc(C)c13)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]-3-methyl-1H-indole?

The InChIKey is HPMYQLIDCDHOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F6N4/c1-6-21-10-8-11-22(7-2)30(21)45-31(25-12-9-13-28-29(25)20(3)17-42-28)26-19-44(33(4,5)32(26)43-45)18-23-14-15-24(34(36,37)38)16-27(23)35(39,40)41/h8-17,42H,6-7,18-19H2,1-5H3.

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]-3-methyl-1H-indole?

4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-3-methyl-1H-indole has a molecular weight of 624.67 g/mol, XLogP of 9.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 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]-3-methyl-1H-indole is sourced from PubChem (CID 137351735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).