[(2S)-2-amino-3-methylbutanoyl]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

C41H42F7N5O4 — CID 139533128

About [(2S)-2-amino-3-methylbutanoyl]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

[(2S)-2-amino-3-methylbutanoyl]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 139533128) has the molecular formula C41H42F7N5O4 and a molecular weight of 801.80 g/mol. Its IUPAC name is [(2S)-2-amino-3-methylbutanoyl]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: [(2S)-2-amino-3-methylbutanoyl]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: 139533128
• Molecular Formula: C41H42F7N5O4
• Molecular Weight: 801.80 g/mol
• Exact Mass: 801.31
• IUPAC Name: [(2S)-2-amino-3-methylbutanoyl]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)[C@@H](N)C(C)C)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
• InChI: InChI=1S/C41H42F7N5O4/c1-7-23-10-9-11-24(8-2)33(23)53-34(27-14-15-31(42)35-28(27)16-17-52(35)38(55)57-21-56-37(54)32(49)22(3)4)29-20-51(39(5,6)36(29)50-53)19-25-12-13-26(40(43,44)45)18-30(25)41(46,47)48/h9-18,22,32H,7-8,19-21,49H2,1-6H3/t32-/m0/s1
• InChIKey: FTGYVPBAMDJYPC-YTTGMZPUSA-N
• XLogP: 9.52
• TPSA: 104.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.80
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	1
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 [(2S)-2-amino-3-methylbutanoyl]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 [(2S)-2-amino-3-methylbutanoyl]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 139533128) is [(2S)-2-amino-3-methylbutanoyl]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 [(2S)-2-amino-3-methylbutanoyl]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 [(2S)-2-amino-3-methylbutanoyl]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)[C@@H](N)C(C)C)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C.

What is the InChIKey of [(2S)-2-amino-3-methylbutanoyl]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 FTGYVPBAMDJYPC-YTTGMZPUSA-N. The full InChI is InChI=1S/C41H42F7N5O4/c1-7-23-10-9-11-24(8-2)33(23)53-34(27-14-15-31(42)35-28(27)16-17-52(35)38(55)57-21-56-37(54)32(49)22(3)4)29-20-51(39(5,6)36(29)50-53)19-25-12-13-26(40(43,44)45)18-30(25)41(46,47)48/h9-18,22,32H,7-8,19-21,49H2,1-6H3/t32-/m0/s1.

What are the key properties of [(2S)-2-amino-3-methylbutanoyl]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?

[(2S)-2-amino-3-methylbutanoyl]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 801.80 g/mol, XLogP of 9.52, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-amino-3-methylbutanoyl]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 139533128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).