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

C34H32F6N4 — CID 149040707

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

4-[5-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole (PubChem CID 149040707) has the molecular formula C34H32F6N4 and a molecular weight of 610.65 g/mol. Its IUPAC name is 4-[5-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole.

Molecular Properties

• Compound Name: 4-[5-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole
• PubChem CID: 149040707
• Molecular Formula: C34H32F6N4
• Molecular Weight: 610.65 g/mol
• Exact Mass: 610.25
• IUPAC Name: 4-[5-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1cccc3[nH]ccc13)CN(Cc1cc(C(F)(F)F)ccc1C(F)(F)F)C2(C)C
• InChI: InChI=1S/C34H32F6N4/c1-5-20-9-7-10-21(6-2)29(20)44-30(25-11-8-12-28-24(25)15-16-41-28)26-19-43(32(3,4)31(26)42-44)18-22-17-23(33(35,36)37)13-14-27(22)34(38,39)40/h7-17,41H,5-6,18-19H2,1-4H3
• InChIKey: QHNIWNNBVDPKOO-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 36.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.65
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[5-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole (CID 149040707) is 4-[5-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole.

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

The canonical SMILES for 4-[5-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole is CCc1cccc(CC)c1-n1nc2c(c1-c1cccc3[nH]ccc13)CN(Cc1cc(C(F)(F)F)ccc1C(F)(F)F)C2(C)C.

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

The InChIKey is QHNIWNNBVDPKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F6N4/c1-5-20-9-7-10-21(6-2)29(20)44-30(25-11-8-12-28-24(25)15-16-41-28)26-19-43(32(3,4)31(26)42-44)18-22-17-23(33(35,36)37)13-14-27(22)34(38,39)40/h7-17,41H,5-6,18-19H2,1-4H3.

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

4-[5-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole has a molecular weight of 610.65 g/mol, XLogP of 9.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[2,5-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole is sourced from PubChem (CID 149040707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).