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

C40H40F7N5O4 — CID 139533058

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

[2-(dimethylamino)acetyl]oxymethyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate (PubChem CID 139533058) has the molecular formula C40H40F7N5O4 and a molecular weight of 787.78 g/mol. Its IUPAC name is [2-(dimethylamino)acetyl]oxymethyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate.

Molecular Properties

• Compound Name: [2-(dimethylamino)acetyl]oxymethyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
• PubChem CID: 139533058
• Molecular Formula: C40H40F7N5O4
• Molecular Weight: 787.78 g/mol
• Exact Mass: 787.30
• IUPAC Name: [2-(dimethylamino)acetyl]oxymethyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3C(=O)OCOC(=O)CN(C)C)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
• InChI: InChI=1S/C40H40F7N5O4/c1-7-23-10-9-11-24(8-2)33(23)52-34(27-14-15-31(41)35-28(27)16-17-51(35)37(54)56-22-55-32(53)21-49(5)6)29-20-50(38(3,4)36(29)48-52)19-25-12-13-26(39(42,43)44)18-30(25)40(45,46)47/h9-18H,7-8,19-22H2,1-6H3
• InChIKey: WVUSEMRLYOHQNR-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 81.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.78
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-(dimethylamino)acetyl]oxymethyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate (CID 139533058) is [2-(dimethylamino)acetyl]oxymethyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate.

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

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

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

The InChIKey is WVUSEMRLYOHQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F7N5O4/c1-7-23-10-9-11-24(8-2)33(23)52-34(27-14-15-31(41)35-28(27)16-17-51(35)37(54)56-22-55-32(53)21-49(5)6)29-20-50(38(3,4)36(29)48-52)19-25-12-13-26(39(42,43)44)18-30(25)40(45,46)47/h9-18H,7-8,19-22H2,1-6H3.

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

[2-(dimethylamino)acetyl]oxymethyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate has a molecular weight of 787.78 g/mol, XLogP of 9.09, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(dimethylamino)acetyl]oxymethyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate is sourced from PubChem (CID 139533058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).