[4-(piperazin-1-ylmethyl)benzoyl]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

C48H47F7N6O4 — CID 139533141

IUPAC[4-(piperazin-1-ylmethyl)benzoyl]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
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3C(=O)OCOC(=O)c1ccc(CN3CCNCC3)cc1)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
InChIInChI=1S/C48H47F7N6O4/c1-5-30-8-7-9-31(6-2)40(30)61-41(37-27-59(46(3,4)43(37)57-61)26-33-14-15-34(47(50,51)52)24-38(33)48(53,54)55)35-16-17-39(49)42-36(35)18-21-60(42)45(63)65-28-64-44(62)32-12-10-29(11-13-32)25-58-22-19-56-20-23-58/h7-18,21,24,56H,5-6,19-20,22-23,25-28H2,1-4H3
InChIKeyDMZZGNIDOAIJGS-UHFFFAOYSA-N
MW904.93 g/mol
LogP10.25
Rot. Bonds11

About [4-(piperazin-1-ylmethyl)benzoyl]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

[4-(piperazin-1-ylmethyl)benzoyl]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 139533141) has the molecular formula C48H47F7N6O4 and a molecular weight of 904.93 g/mol. Its IUPAC name is [4-(piperazin-1-ylmethyl)benzoyl]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[4-(piperazin-1-ylmethyl)benzoyl]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 CID139533141
Molecular FormulaC48H47F7N6O4
Molecular Weight904.93 g/mol
Exact Mass904.35
IUPAC Name[4-(piperazin-1-ylmethyl)benzoyl]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
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3C(=O)OCOC(=O)c1ccc(CN3CCNCC3)cc1)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
InChIInChI=1S/C48H47F7N6O4/c1-5-30-8-7-9-31(6-2)40(30)61-41(37-27-59(46(3,4)43(37)57-61)26-33-14-15-34(47(50,51)52)24-38(33)48(53,54)55)35-16-17-39(49)42-36(35)18-21-60(42)45(63)65-28-64-44(62)32-12-10-29(11-13-32)25-58-22-19-56-20-23-58/h7-18,21,24,56H,5-6,19-20,22-23,25-28H2,1-4H3
InChIKeyDMZZGNIDOAIJGS-UHFFFAOYSA-N
XLogP10.25
TPSA93.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.93
LogP ≤ 510.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(piperazin-1-ylmethyl)benzoyl]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 [4-(piperazin-1-ylmethyl)benzoyl]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 139533141) is [4-(piperazin-1-ylmethyl)benzoyl]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 [4-(piperazin-1-ylmethyl)benzoyl]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 [4-(piperazin-1-ylmethyl)benzoyl]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)c1ccc(CN3CCNCC3)cc1)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C.
What is the InChIKey of [4-(piperazin-1-ylmethyl)benzoyl]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 DMZZGNIDOAIJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47F7N6O4/c1-5-30-8-7-9-31(6-2)40(30)61-41(37-27-59(46(3,4)43(37)57-61)26-33-14-15-34(47(50,51)52)24-38(33)48(53,54)55)35-16-17-39(49)42-36(35)18-21-60(42)45(63)65-28-64-44(62)32-12-10-29(11-13-32)25-58-22-19-56-20-23-58/h7-18,21,24,56H,5-6,19-20,22-23,25-28H2,1-4H3.
What are the key properties of [4-(piperazin-1-ylmethyl)benzoyl]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?
[4-(piperazin-1-ylmethyl)benzoyl]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 904.93 g/mol, XLogP of 10.25, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(piperazin-1-ylmethyl)benzoyl]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 139533141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).