3-[2-[2-[6-(difluoromethoxy)-3-pyridinyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-5-fluorophenoxy]-2,2-dimethylpropanenitrile

C24H19F3N4O3 — CID 163405480

IUPAC3-[2-[2-[6-(difluoromethoxy)-3-pyridinyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-5-fluorophenoxy]-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)COc1cc(F)ccc1-c1nccc2c1CN(c1ccc(OC(F)F)nc1)C2=O
InChIInChI=1S/C24H19F3N4O3/c1-24(2,12-28)13-33-19-9-14(25)3-5-17(19)21-18-11-31(22(32)16(18)7-8-29-21)15-4-6-20(30-10-15)34-23(26)27/h3-10,23H,11,13H2,1-2H3
InChIKeyFJTHIDZINUJRJK-UHFFFAOYSA-N
MW468.44 g/mol
LogP4.97
Rot. Bonds7

About 3-[2-[2-[6-(difluoromethoxy)-3-pyridinyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-5-fluorophenoxy]-2,2-dimethylpropanenitrile

3-[2-[2-[6-(difluoromethoxy)-3-pyridinyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-5-fluorophenoxy]-2,2-dimethylpropanenitrile (PubChem CID 163405480) has the molecular formula C24H19F3N4O3 and a molecular weight of 468.44 g/mol. Its IUPAC name is 3-[2-[2-[6-(difluoromethoxy)-3-pyridinyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-5-fluorophenoxy]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[2-[2-[6-(difluoromethoxy)-3-pyridinyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-5-fluorophenoxy]-2,2-dimethylpropanenitrile
PubChem CID163405480
Molecular FormulaC24H19F3N4O3
Molecular Weight468.44 g/mol
Exact Mass468.14
IUPAC Name3-[2-[2-[6-(difluoromethoxy)-3-pyridinyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-5-fluorophenoxy]-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)COc1cc(F)ccc1-c1nccc2c1CN(c1ccc(OC(F)F)nc1)C2=O
InChIInChI=1S/C24H19F3N4O3/c1-24(2,12-28)13-33-19-9-14(25)3-5-17(19)21-18-11-31(22(32)16(18)7-8-29-21)15-4-6-20(30-10-15)34-23(26)27/h3-10,23H,11,13H2,1-2H3
InChIKeyFJTHIDZINUJRJK-UHFFFAOYSA-N
XLogP4.97
TPSA88.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405524
4-[2-(2,2-difluoroethoxy)-4-fluorophenyl]-2-(4-fluorophenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405538
2-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155595428
4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(methoxymethyl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405548
2-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405532
2-[4-(difluoromethoxy)phenyl]-4-[4-fluoro-2-[(3-fluorooxetan-3-yl)methoxy]phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405463
4-[2-(difluoromethoxy)-4-fluorophenyl]-2-[5-(difluoromethoxy)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405396
4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(1-methylpyrazol-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405336
2-[6-(3-methyloxetan-3-yl)oxy-3-pyridinyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155595359
4-[2-(2,2,2-trifluoroethoxy)phenyl]-2-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155595364
4-[4-(azetidine-1-carbonyl)-2-methoxyphenyl]-2-[4-(difluoromethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405434
4-[4,5-difluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405549

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[6-(difluoromethoxy)-3-pyridinyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-5-fluorophenoxy]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[2-[2-[6-(difluoromethoxy)-3-pyridinyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-5-fluorophenoxy]-2,2-dimethylpropanenitrile (CID 163405480) is 3-[2-[2-[6-(difluoromethoxy)-3-pyridinyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-5-fluorophenoxy]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[2-[2-[6-(difluoromethoxy)-3-pyridinyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-5-fluorophenoxy]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[2-[2-[6-(difluoromethoxy)-3-pyridinyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-5-fluorophenoxy]-2,2-dimethylpropanenitrile is CC(C)(C#N)COc1cc(F)ccc1-c1nccc2c1CN(c1ccc(OC(F)F)nc1)C2=O.
What is the InChIKey of 3-[2-[2-[6-(difluoromethoxy)-3-pyridinyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-5-fluorophenoxy]-2,2-dimethylpropanenitrile?
The InChIKey is FJTHIDZINUJRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O3/c1-24(2,12-28)13-33-19-9-14(25)3-5-17(19)21-18-11-31(22(32)16(18)7-8-29-21)15-4-6-20(30-10-15)34-23(26)27/h3-10,23H,11,13H2,1-2H3.
What are the key properties of 3-[2-[2-[6-(difluoromethoxy)-3-pyridinyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-5-fluorophenoxy]-2,2-dimethylpropanenitrile?
3-[2-[2-[6-(difluoromethoxy)-3-pyridinyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-5-fluorophenoxy]-2,2-dimethylpropanenitrile has a molecular weight of 468.44 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[6-(difluoromethoxy)-3-pyridinyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-5-fluorophenoxy]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 163405480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).