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

C39H38F4N4O3 — CID 147450104

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

4-[[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one (PubChem CID 147450104) has the molecular formula C39H38F4N4O3 and a molecular weight of 686.75 g/mol. Its IUPAC name is 4-[[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-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-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one
• PubChem CID: 147450104
• Molecular Formula: C39H38F4N4O3
• Molecular Weight: 686.75 g/mol
• Exact Mass: 686.29
• IUPAC Name: 4-[[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-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)C2(C)C
• InChI: InChI=1S/C39H38F4N4O3/c1-7-24-10-9-11-25(8-2)33(24)47-34(28-14-15-31(40)35-29(28)16-17-45(35)21-32-23(4)49-37(48)50-32)30-20-46(38(5,6)36(30)44-47)19-26-12-13-27(18-22(26)3)39(41,42)43/h9-18H,7-8,19-21H2,1-6H3
• InChIKey: DXWWPJYUEMWTMI-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 69.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.75
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-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-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one (CID 147450104) is 4-[[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-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-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-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-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-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)C2(C)C.

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

The InChIKey is DXWWPJYUEMWTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F4N4O3/c1-7-24-10-9-11-25(8-2)33(24)47-34(28-14-15-31(40)35-29(28)16-17-45(35)21-32-23(4)49-37(48)50-32)30-20-46(38(5,6)36(30)44-47)19-26-12-13-27(18-22(26)3)39(41,42)43/h9-18H,7-8,19-21H2,1-6H3.

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

4-[[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-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 686.75 g/mol, XLogP of 9.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-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 147450104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).