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

C40H38F4N4O5 — CID 147897426

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

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate (PubChem CID 147897426) has the molecular formula C40H38F4N4O5 and a molecular weight of 730.76 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate.

Molecular Properties

• Compound Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
• PubChem CID: 147897426
• Molecular Formula: C40H38F4N4O5
• Molecular Weight: 730.76 g/mol
• Exact Mass: 730.28
• IUPAC Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3C(=O)OCc1oc(=O)oc1C)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C
• InChI: InChI=1S/C40H38F4N4O5/c1-7-24-10-9-11-25(8-2)33(24)48-34(30-20-46(39(5,6)36(30)45-48)19-26-12-13-27(18-22(26)3)40(42,43)44)28-14-15-31(41)35-29(28)16-17-47(35)37(49)51-21-32-23(4)52-38(50)53-32/h9-18H,7-8,19-21H2,1-6H3
• InChIKey: IDOVQEIQEQAKCH-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 95.64 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.76
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate (CID 147897426) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate.

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

The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3C(=O)OCc1oc(=O)oc1C)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.

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

The InChIKey is IDOVQEIQEQAKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F4N4O5/c1-7-24-10-9-11-25(8-2)33(24)48-34(30-20-46(39(5,6)36(30)45-48)19-26-12-13-27(18-22(26)3)40(42,43)44)28-14-15-31(41)35-29(28)16-17-47(35)37(49)51-21-32-23(4)52-38(50)53-32/h9-18H,7-8,19-21H2,1-6H3.

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

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate has a molecular weight of 730.76 g/mol, XLogP of 9.38, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate is sourced from PubChem (CID 147897426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).