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

C33H32F4N4 — CID 147604989

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

4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole (PubChem CID 147604989) has the molecular formula C33H32F4N4 and a molecular weight of 560.64 g/mol. Its IUPAC name is 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole.

Molecular Properties

• Compound Name: 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole
• PubChem CID: 147604989
• Molecular Formula: C33H32F4N4
• Molecular Weight: 560.64 g/mol
• Exact Mass: 560.26
• IUPAC Name: 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]ccc13)CN(Cc1ccccc1C(F)(F)F)C2(C)C
• InChI: InChI=1S/C33H32F4N4/c1-5-20-11-9-12-21(6-2)29(20)41-30(24-14-15-27(34)28-23(24)16-17-38-28)25-19-40(32(3,4)31(25)39-41)18-22-10-7-8-13-26(22)33(35,36)37/h7-17,38H,5-6,18-19H2,1-4H3
• InChIKey: GAWOCFACRWGCLQ-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 36.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.64
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole (CID 147604989) is 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole.

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

The canonical SMILES for 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]ccc13)CN(Cc1ccccc1C(F)(F)F)C2(C)C.

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

The InChIKey is GAWOCFACRWGCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F4N4/c1-5-20-11-9-12-21(6-2)29(20)41-30(24-14-15-27(34)28-23(24)16-17-38-28)25-19-40(32(3,4)31(25)39-41)18-22-10-7-8-13-26(22)33(35,36)37/h7-17,38H,5-6,18-19H2,1-4H3.

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

4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole has a molecular weight of 560.64 g/mol, XLogP of 8.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole is sourced from PubChem (CID 147604989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).