(2-aminoacetyl)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

C38H39F4N5O4 — CID 158253365

IUPAC(2-aminoacetyl)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)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C
InChIInChI=1S/C38H39F4N5O4/c1-6-23-9-8-10-24(7-2)32(23)47-33(27-13-14-30(39)34-28(27)15-16-46(34)36(49)51-21-50-31(48)18-43)29-20-45(37(4,5)35(29)44-47)19-25-11-12-26(17-22(25)3)38(40,41)42/h8-17H,6-7,18-21,43H2,1-5H3
InChIKeyIFKAGLYASIOUMX-UHFFFAOYSA-N
MW705.75 g/mol
LogP7.78
Rot. Bonds9

About (2-aminoacetyl)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-aminoacetyl)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 158253365) has the molecular formula C38H39F4N5O4 and a molecular weight of 705.75 g/mol. Its IUPAC name is (2-aminoacetyl)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-aminoacetyl)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 CID158253365
Molecular FormulaC38H39F4N5O4
Molecular Weight705.75 g/mol
Exact Mass705.29
IUPAC Name(2-aminoacetyl)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)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C
InChIInChI=1S/C38H39F4N5O4/c1-6-23-9-8-10-24(7-2)32(23)47-33(27-13-14-30(39)34-28(27)15-16-46(34)36(49)51-21-50-31(48)18-43)29-20-45(37(4,5)35(29)44-47)19-25-11-12-26(17-22(25)3)38(40,41)42/h8-17H,6-7,18-21,43H2,1-5H3
InChIKeyIFKAGLYASIOUMX-UHFFFAOYSA-N
XLogP7.78
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.75
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2-aminoacetyl)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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-aminoacetyl)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-aminoacetyl)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 158253365) is (2-aminoacetyl)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-aminoacetyl)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-aminoacetyl)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)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.
What is the InChIKey of (2-aminoacetyl)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 IFKAGLYASIOUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F4N5O4/c1-6-23-9-8-10-24(7-2)32(23)47-33(27-13-14-30(39)34-28(27)15-16-46(34)36(49)51-21-50-31(48)18-43)29-20-45(37(4,5)35(29)44-47)19-25-11-12-26(17-22(25)3)38(40,41)42/h8-17H,6-7,18-21,43H2,1-5H3.
What are the key properties of (2-aminoacetyl)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-aminoacetyl)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 705.75 g/mol, XLogP of 7.78, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminoacetyl)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 158253365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).