methyl 4-[(7S)-5-fluoro-7-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl]benzoate

C23H16F4N2O3 — CID 71165402

IUPACmethyl 4-[(7S)-5-fluoro-7-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2C(F)c3cccnc3[C@@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H16F4N2O3/c1-32-22(31)15-6-4-14(5-7-15)21(30)29-19(18-17(20(29)24)3-2-12-28-18)13-8-10-16(11-9-13)23(25,26)27/h2-12,19-20H,1H3/t19-,20?/m0/s1
InChIKeyGFNYACNYASXJNR-XJDOXCRVSA-N
MW444.38 g/mol
LogP5.10
Rot. Bonds3

About methyl 4-[(7S)-5-fluoro-7-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl]benzoate

methyl 4-[(7S)-5-fluoro-7-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl]benzoate (PubChem CID 71165402) has the molecular formula C23H16F4N2O3 and a molecular weight of 444.38 g/mol. Its IUPAC name is methyl 4-[(7S)-5-fluoro-7-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(7S)-5-fluoro-7-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl]benzoate
PubChem CID71165402
Molecular FormulaC23H16F4N2O3
Molecular Weight444.38 g/mol
Exact Mass444.11
IUPAC Namemethyl 4-[(7S)-5-fluoro-7-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2C(F)c3cccnc3[C@@H]2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H16F4N2O3/c1-32-22(31)15-6-4-14(5-7-15)21(30)29-19(18-17(20(29)24)3-2-12-28-18)13-8-10-16(11-9-13)23(25,26)27/h2-12,19-20H,1H3/t19-,20?/m0/s1
InChIKeyGFNYACNYASXJNR-XJDOXCRVSA-N
XLogP5.10
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.38
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(7S)-5-fluoro-7-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl]benzoate 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 methyl 4-[(7S)-5-fluoro-7-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl]benzoate?
The IUPAC name of methyl 4-[(7S)-5-fluoro-7-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl]benzoate (CID 71165402) is methyl 4-[(7S)-5-fluoro-7-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[(7S)-5-fluoro-7-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl]benzoate?
The canonical SMILES for methyl 4-[(7S)-5-fluoro-7-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2C(F)c3cccnc3[C@@H]2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 4-[(7S)-5-fluoro-7-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl]benzoate?
The InChIKey is GFNYACNYASXJNR-XJDOXCRVSA-N. The full InChI is InChI=1S/C23H16F4N2O3/c1-32-22(31)15-6-4-14(5-7-15)21(30)29-19(18-17(20(29)24)3-2-12-28-18)13-8-10-16(11-9-13)23(25,26)27/h2-12,19-20H,1H3/t19-,20?/m0/s1.
What are the key properties of methyl 4-[(7S)-5-fluoro-7-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl]benzoate?
methyl 4-[(7S)-5-fluoro-7-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl]benzoate has a molecular weight of 444.38 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(7S)-5-fluoro-7-[4-(trifluoromethyl)phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carbonyl]benzoate is sourced from PubChem (CID 71165402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).