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

C23H16F6N2O3 — CID 155595428

IUPAC2-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-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(C(O)C(F)F)cc1
InChIInChI=1S/C23H16F6N2O3/c24-13-3-6-16(18(9-13)34-11-23(27,28)29)19-17-10-31(22(33)15(17)7-8-30-19)14-4-1-12(2-5-14)20(32)21(25)26/h1-9,20-21,32H,10-11H2
InChIKeyIDPLPZXORNMFEP-UHFFFAOYSA-N
MW482.38 g/mol
LogP5.29
Rot. Bonds6

About 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

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 (PubChem CID 155595428) has the molecular formula C23H16F6N2O3 and a molecular weight of 482.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID155595428
Molecular FormulaC23H16F6N2O3
Molecular Weight482.38 g/mol
Exact Mass482.11
IUPAC Name2-[4-(2,2-difluoro-1-hydroxyethyl)phenyl]-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(C(O)C(F)F)cc1
InChIInChI=1S/C23H16F6N2O3/c24-13-3-6-16(18(9-13)34-11-23(27,28)29)19-17-10-31(22(33)15(17)7-8-30-19)14-4-1-12(2-5-14)20(32)21(25)26/h1-9,20-21,32H,10-11H2
InChIKeyIDPLPZXORNMFEP-UHFFFAOYSA-N
XLogP5.29
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.38
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
4-[2-(2,2-difluoroethoxy)-4-fluorophenyl]-2-(4-fluorophenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405538
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-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(1-methylpyrazol-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405336
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
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
3-[2-[2-[6-(difluoromethoxy)-3-pyridinyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-5-fluorophenoxy]-2,2-dimethylpropanenitrile
CID 163405480
4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-[4-(2-hydroxypropan-2-yl)phenyl]-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 163405481
2-[4-(difluoromethoxy)phenyl]-4-[4-fluoro-2-[(3-fluorooxetan-3-yl)methoxy]phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405463
2-(4-fluorophenyl)-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine
CID 155595455
2-[4-(difluoromethylsulfonyl)phenyl]-4-[2-methyl-6-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155595260

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2ccnc(-c3ccc(F)cc3OCC(F)(F)F)c2CN1c1ccc(C(O)C(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is IDPLPZXORNMFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N2O3/c24-13-3-6-16(18(9-13)34-11-23(27,28)29)19-17-10-31(22(33)15(17)7-8-30-19)14-4-1-12(2-5-14)20(32)21(25)26/h1-9,20-21,32H,10-11H2.
What are the key properties of 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?
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 has a molecular weight of 482.38 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155595428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).