[2-[(2-methylpropan-2-yl)oxycarbonylamino]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

C43H44F7N5O6 — CID 139533160

About [2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]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 139533160) has the molecular formula C43H44F7N5O6 and a molecular weight of 859.84 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]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: 139533160
• Molecular Formula: C43H44F7N5O6
• Molecular Weight: 859.84 g/mol
• Exact Mass: 859.32
• IUPAC Name: [2-[(2-methylpropan-2-yl)oxycarbonylamino]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)CNC(=O)OC(C)(C)C)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
• InChI: InChI=1S/C43H44F7N5O6/c1-8-24-11-10-12-25(9-2)34(24)55-35(30-22-53(41(6,7)37(30)52-55)21-26-13-14-27(42(45,46)47)19-31(26)43(48,49)50)28-15-16-32(44)36-29(28)17-18-54(36)39(58)60-23-59-33(56)20-51-38(57)61-40(3,4)5/h10-19H,8-9,20-23H2,1-7H3,(H,51,57)
• InChIKey: FRQGNXFFVSBEBX-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 116.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.84
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]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 139533160) is [2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]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)CNC(=O)OC(C)(C)C)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C.

What is the InChIKey of [2-[(2-methylpropan-2-yl)oxycarbonylamino]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 FRQGNXFFVSBEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44F7N5O6/c1-8-24-11-10-12-25(9-2)34(24)55-35(30-22-53(41(6,7)37(30)52-55)21-26-13-14-27(42(45,46)47)19-31(26)43(48,49)50)28-15-16-32(44)36-29(28)17-18-54(36)39(58)60-23-59-33(56)20-51-38(57)61-40(3,4)5/h10-19H,8-9,20-23H2,1-7H3,(H,51,57).

What are the key properties of [2-[(2-methylpropan-2-yl)oxycarbonylamino]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-[(2-methylpropan-2-yl)oxycarbonylamino]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 859.84 g/mol, XLogP of 10.06, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-methylpropan-2-yl)oxycarbonylamino]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 139533160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).