[4-[(dimethylamino)methyl]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

C46H44F7N5O4 — CID 139533148

IUPAC[4-[(dimethylamino)methyl]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(CN(C)C)cc1)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
InChIInChI=1S/C46H44F7N5O4/c1-7-28-10-9-11-29(8-2)38(28)58-39(35-25-56(44(3,4)41(35)54-58)24-31-16-17-32(45(48,49)50)22-36(31)46(51,52)53)33-18-19-37(47)40-34(33)20-21-57(40)43(60)62-26-61-42(59)30-14-12-27(13-15-30)23-55(5)6/h9-22H,7-8,23-26H2,1-6H3
InChIKeyLQVDQUIUXPGKPI-UHFFFAOYSA-N
MW863.87 g/mol
LogP10.91
Rot. Bonds11

About [4-[(dimethylamino)methyl]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-[(dimethylamino)methyl]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 139533148) has the molecular formula C46H44F7N5O4 and a molecular weight of 863.87 g/mol. Its IUPAC name is [4-[(dimethylamino)methyl]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-[(dimethylamino)methyl]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 CID139533148
Molecular FormulaC46H44F7N5O4
Molecular Weight863.87 g/mol
Exact Mass863.33
IUPAC Name[4-[(dimethylamino)methyl]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(CN(C)C)cc1)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C
InChIInChI=1S/C46H44F7N5O4/c1-7-28-10-9-11-29(8-2)38(28)58-39(35-25-56(44(3,4)41(35)54-58)24-31-16-17-32(45(48,49)50)22-36(31)46(51,52)53)33-18-19-37(47)40-34(33)20-21-57(40)43(60)62-26-61-42(59)30-14-12-27(13-15-30)23-55(5)6/h9-22H,7-8,23-26H2,1-6H3
InChIKeyLQVDQUIUXPGKPI-UHFFFAOYSA-N
XLogP10.91
TPSA81.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.87
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[(dimethylamino)methyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(dimethylamino)methyl]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-[(dimethylamino)methyl]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 139533148) is [4-[(dimethylamino)methyl]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-[(dimethylamino)methyl]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-[(dimethylamino)methyl]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(CN(C)C)cc1)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C.
What is the InChIKey of [4-[(dimethylamino)methyl]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 LQVDQUIUXPGKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44F7N5O4/c1-7-28-10-9-11-29(8-2)38(28)58-39(35-25-56(44(3,4)41(35)54-58)24-31-16-17-32(45(48,49)50)22-36(31)46(51,52)53)33-18-19-37(47)40-34(33)20-21-57(40)43(60)62-26-61-42(59)30-14-12-27(13-15-30)23-55(5)6/h9-22H,7-8,23-26H2,1-6H3.
What are the key properties of [4-[(dimethylamino)methyl]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-[(dimethylamino)methyl]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 863.87 g/mol, XLogP of 10.91, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(dimethylamino)methyl]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 139533148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).