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

C39H35F7N4O3 — CID 139533229

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

4-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one (PubChem CID 139533229) has the molecular formula C39H35F7N4O3 and a molecular weight of 740.72 g/mol. Its IUPAC name is 4-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one.

Molecular Properties

• Compound Name: 4-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one
• PubChem CID: 139533229
• Molecular Formula: C39H35F7N4O3
• Molecular Weight: 740.72 g/mol
• Exact Mass: 740.26
• IUPAC Name: 4-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3Cc1oc(=O)oc1C)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
• InChI: InChI=1S/C39H35F7N4O3/c1-6-22-9-8-10-23(7-2)32(22)50-33(26-13-14-30(40)34-27(26)15-16-48(34)20-31-21(3)52-36(51)53-31)28-19-49(37(4,5)35(28)47-50)18-24-11-12-25(38(41,42)43)17-29(24)39(44,45)46/h8-17H,6-7,18-20H2,1-5H3
• InChIKey: NAEJDJAAUIRSAC-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.72
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one (CID 139533229) is 4-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one.

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

The canonical SMILES for 4-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3Cc1oc(=O)oc1C)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C.

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

The InChIKey is NAEJDJAAUIRSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35F7N4O3/c1-6-22-9-8-10-23(7-2)32(22)50-33(26-13-14-30(40)34-27(26)15-16-48(34)20-31-21(3)52-36(51)53-31)28-19-49(37(4,5)35(28)47-50)18-24-11-12-25(38(41,42)43)17-29(24)39(44,45)46/h8-17H,6-7,18-20H2,1-5H3.

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

4-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one has a molecular weight of 740.72 g/mol, XLogP of 9.95, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one is sourced from PubChem (CID 139533229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).