2-(4-fluorophenyl)-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine

C21H15F5N2O — CID 155595455

IUPAC2-(4-fluorophenyl)-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine
SMILESFc1ccc(N2Cc3ccnc(-c4ccc(F)cc4OCC(F)(F)F)c3C2)cc1
InChIInChI=1S/C21H15F5N2O/c22-14-1-4-16(5-2-14)28-10-13-7-8-27-20(18(13)11-28)17-6-3-15(23)9-19(17)29-12-21(24,25)26/h1-9H,10-12H2
InChIKeyJLXLRXINGRYFFI-UHFFFAOYSA-N
MW406.35 g/mol
LogP5.49
Rot. Bonds4

About 2-(4-fluorophenyl)-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine

2-(4-fluorophenyl)-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine (PubChem CID 155595455) has the molecular formula C21H15F5N2O and a molecular weight of 406.35 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine
PubChem CID155595455
Molecular FormulaC21H15F5N2O
Molecular Weight406.35 g/mol
Exact Mass406.11
IUPAC Name2-(4-fluorophenyl)-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine
SMILESFc1ccc(N2Cc3ccnc(-c4ccc(F)cc4OCC(F)(F)F)c3C2)cc1
InChIInChI=1S/C21H15F5N2O/c22-14-1-4-16(5-2-14)28-10-13-7-8-27-20(18(13)11-28)17-6-3-15(23)9-19(17)29-12-21(24,25)26/h1-9H,10-12H2
InChIKeyJLXLRXINGRYFFI-UHFFFAOYSA-N
XLogP5.49
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.35
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine?
The IUPAC name of 2-(4-fluorophenyl)-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine (CID 155595455) is 2-(4-fluorophenyl)-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine?
The canonical SMILES for 2-(4-fluorophenyl)-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine is Fc1ccc(N2Cc3ccnc(-c4ccc(F)cc4OCC(F)(F)F)c3C2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine?
The InChIKey is JLXLRXINGRYFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F5N2O/c22-14-1-4-16(5-2-14)28-10-13-7-8-27-20(18(13)11-28)17-6-3-15(23)9-19(17)29-12-21(24,25)26/h1-9H,10-12H2.
What are the key properties of 2-(4-fluorophenyl)-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine?
2-(4-fluorophenyl)-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine has a molecular weight of 406.35 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine is sourced from PubChem (CID 155595455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).