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

C40H43F4N5O4 — CID 158842245

IUPAC[2-(dimethylamino)acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3C(=O)OCOC(=O)CN(C)C)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C
InChIInChI=1S/C40H43F4N5O4/c1-8-25-11-10-12-26(9-2)34(25)49-35(29-15-16-32(41)36-30(29)17-18-48(36)38(51)53-23-52-33(50)22-46(6)7)31-21-47(39(4,5)37(31)45-49)20-27-13-14-28(19-24(27)3)40(42,43)44/h10-19H,8-9,20-23H2,1-7H3
InChIKeyIYJSKNIFKLJATB-UHFFFAOYSA-N
MW733.81 g/mol
LogP8.38
Rot. Bonds10

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

[2-(dimethylamino)acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate (PubChem CID 158842245) has the molecular formula C40H43F4N5O4 and a molecular weight of 733.81 g/mol. Its IUPAC name is [2-(dimethylamino)acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate.

Molecular Properties

Compound Name[2-(dimethylamino)acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
PubChem CID158842245
Molecular FormulaC40H43F4N5O4
Molecular Weight733.81 g/mol
Exact Mass733.33
IUPAC Name[2-(dimethylamino)acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3C(=O)OCOC(=O)CN(C)C)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C
InChIInChI=1S/C40H43F4N5O4/c1-8-25-11-10-12-26(9-2)34(25)49-35(29-15-16-32(41)36-30(29)17-18-48(36)38(51)53-23-52-33(50)22-46(6)7)31-21-47(39(4,5)37(31)45-49)20-27-13-14-28(19-24(27)3)40(42,43)44/h10-19H,8-9,20-23H2,1-7H3
InChIKeyIYJSKNIFKLJATB-UHFFFAOYSA-N
XLogP8.38
TPSA81.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.81
LogP ≤ 58.38
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 [2-(dimethylamino)acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-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 [2-(dimethylamino)acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate?
The IUPAC name of [2-(dimethylamino)acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate (CID 158842245) is [2-(dimethylamino)acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate.
What is the SMILES notation for [2-(dimethylamino)acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate?
The canonical SMILES for [2-(dimethylamino)acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-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)C2(C)C.
What is the InChIKey of [2-(dimethylamino)acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate?
The InChIKey is IYJSKNIFKLJATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43F4N5O4/c1-8-25-11-10-12-26(9-2)34(25)49-35(29-15-16-32(41)36-30(29)17-18-48(36)38(51)53-23-52-33(50)22-46(6)7)31-21-47(39(4,5)37(31)45-49)20-27-13-14-28(19-24(27)3)40(42,43)44/h10-19H,8-9,20-23H2,1-7H3.
What are the key properties of [2-(dimethylamino)acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate?
[2-(dimethylamino)acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate has a molecular weight of 733.81 g/mol, XLogP of 8.38, 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-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate is sourced from PubChem (CID 158842245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).