2-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile

C25H19F4N3O2 — CID 163405370

IUPAC2-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIInChI=1S/C25H19F4N3O2/c1-24(2,13-30)15-3-6-17(7-4-15)32-12-20-18(23(32)33)9-10-31-22(20)19-8-5-16(26)11-21(19)34-14-25(27,28)29/h3-11H,12,14H2,1-2H3
InChIKeyYQYONZKUVXFHDI-UHFFFAOYSA-N
MW469.44 g/mol
LogP5.79
Rot. Bonds5

About 2-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile

2-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile (PubChem CID 163405370) has the molecular formula C25H19F4N3O2 and a molecular weight of 469.44 g/mol. Its IUPAC name is 2-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile
PubChem CID163405370
Molecular FormulaC25H19F4N3O2
Molecular Weight469.44 g/mol
Exact Mass469.14
IUPAC Name2-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIInChI=1S/C25H19F4N3O2/c1-24(2,13-30)15-3-6-17(7-4-15)32-12-20-18(23(32)33)9-10-31-22(20)19-8-5-16(26)11-21(19)34-14-25(27,28)29/h3-11H,12,14H2,1-2H3
InChIKeyYQYONZKUVXFHDI-UHFFFAOYSA-N
XLogP5.79
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.44
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Glucosylceramide synthase-IN-1
CID 155595464
2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(3-methyloxetan-3-yl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405483
4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-(3-methyloxetan-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155595281
4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155595285
2-(4-fluorophenyl)-4-(2-methoxyphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155595321
2-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155595460
1-[4-(7-fluoro-3,4,4a,9a-tetrahydro-1H-[1]benzofuro[2,3-c]pyridine-2-carbonyl)-5-methylpyridine-2-carbonyl]-4-phenylpiperidine-4-carbonitrile
CID 156874395
4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405299
4-[2-(2,2-difluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405361
4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]-N,N-dimethylbenzamide
CID 163405364
2-[4-(2-hydroxypropan-2-yl)phenyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405373
4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(4-methylsulfonylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405378

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile (CID 163405370) is 2-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1.
What is the InChIKey of 2-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile?
The InChIKey is YQYONZKUVXFHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N3O2/c1-24(2,13-30)15-3-6-17(7-4-15)32-12-20-18(23(32)33)9-10-31-22(20)19-8-5-16(26)11-21(19)34-14-25(27,28)29/h3-11H,12,14H2,1-2H3.
What are the key properties of 2-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile?
2-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile has a molecular weight of 469.44 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 163405370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).