2-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one

C21H13F6N3O3 — CID 163405524

IUPAC2-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESO=C1c2ccnc(-c3ccc(F)cc3OCC(F)(F)F)c2CN1c1ccc(OC(F)F)cn1
InChIInChI=1S/C21H13F6N3O3/c22-11-1-3-14(16(7-11)32-10-21(25,26)27)18-15-9-30(19(31)13(15)5-6-28-18)17-4-2-12(8-29-17)33-20(23)24/h1-8,20H,9-10H2
InChIKeyGHSPSOAAZOFOGJ-UHFFFAOYSA-N
MW469.34 g/mol
LogP4.99
Rot. Bonds6

About 2-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one

2-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 163405524) has the molecular formula C21H13F6N3O3 and a molecular weight of 469.34 g/mol. Its IUPAC name is 2-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name2-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID163405524
Molecular FormulaC21H13F6N3O3
Molecular Weight469.34 g/mol
Exact Mass469.09
IUPAC Name2-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESO=C1c2ccnc(-c3ccc(F)cc3OCC(F)(F)F)c2CN1c1ccc(OC(F)F)cn1
InChIInChI=1S/C21H13F6N3O3/c22-11-1-3-14(16(7-11)32-10-21(25,26)27)18-15-9-30(19(31)13(15)5-6-28-18)17-4-2-12(8-29-17)33-20(23)24/h1-8,20H,9-10H2
InChIKeyGHSPSOAAZOFOGJ-UHFFFAOYSA-N
XLogP4.99
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(difluoromethoxy)-4-fluorophenyl]-2-[5-(difluoromethoxy)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405396
2-[5-(difluoromethoxy)-2-pyridinyl]-4-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155595410
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-[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-[2-(difluoromethoxy)phenyl]-2-[5-(trifluoromethyl)-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405492
4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(methoxymethyl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405548
2-[4-(difluoromethoxy)phenyl]-4-[4-fluoro-2-[(3-fluorooxetan-3-yl)methoxy]phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405463
3-[2-[2-[6-(difluoromethoxy)-3-pyridinyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-5-fluorophenoxy]-2,2-dimethylpropanenitrile
CID 163405480
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-[5-(1-hydroxycyclopropyl)-2-pyridinyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155595447
4-[2-(2,2-difluoroethoxy)-4-fluorophenyl]-2-(4-fluorophenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405538
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 2-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 163405524) is 2-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 2-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 2-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one is O=C1c2ccnc(-c3ccc(F)cc3OCC(F)(F)F)c2CN1c1ccc(OC(F)F)cn1.
What is the InChIKey of 2-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is GHSPSOAAZOFOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6N3O3/c22-11-1-3-14(16(7-11)32-10-21(25,26)27)18-15-9-30(19(31)13(15)5-6-28-18)17-4-2-12(8-29-17)33-20(23)24/h1-8,20H,9-10H2.
What are the key properties of 2-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
2-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 469.34 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 163405524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).