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-3-carbonitrile

C35H31F6N5 — CID 152991397

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-3-carbonitrile

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-3-carbonitrile (PubChem CID 152991397) has the molecular formula C35H31F6N5 and a molecular weight of 635.66 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-3-carbonitrile.

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-3-carbonitrile
• PubChem CID: 152991397
• Molecular Formula: C35H31F6N5
• Molecular Weight: 635.66 g/mol
• Exact Mass: 635.25
• 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-3-carbonitrile
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1cccc3[nH]cc(C#N)c13)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
• InChI: InChI=1S/C35H31F6N5/c1-5-20-9-7-10-21(6-2)30(20)46-31(25-11-8-12-28-29(25)23(16-42)17-43-28)26-19-45(33(3,4)32(26)44-46)18-22-13-14-24(34(36,37)38)15-27(22)35(39,40)41/h7-15,17,43H,5-6,18-19H2,1-4H3
• InChIKey: UWITULDRHCFQJP-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 60.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.66
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	1
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-3-carbonitrile?

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-3-carbonitrile (CID 152991397) 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-3-carbonitrile.

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-3-carbonitrile?

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-3-carbonitrile is CCc1cccc(CC)c1-n1nc2c(c1-c1cccc3[nH]cc(C#N)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]-1H-indole-3-carbonitrile?

The InChIKey is UWITULDRHCFQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F6N5/c1-5-20-9-7-10-21(6-2)30(20)46-31(25-11-8-12-28-29(25)23(16-42)17-43-28)26-19-45(33(3,4)32(26)44-46)18-22-13-14-24(34(36,37)38)15-27(22)35(39,40)41/h7-15,17,43H,5-6,18-19H2,1-4H3.

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-indole-3-carbonitrile?

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-3-carbonitrile has a molecular weight of 635.66 g/mol, XLogP of 9.31, 6 rotatable bonds, 1 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-3-carbonitrile is sourced from PubChem (CID 152991397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).