2-[4-(1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)phenyl]-4-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one

C23H16F7N3O3 — CID 163405471

IUPAC2-[4-(1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)phenyl]-4-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESO=C1c2ccnc(-c3ccncc3OCC(F)(F)F)c2CN1c1ccc(C(O)(C(F)F)C(F)F)cc1
InChIInChI=1S/C23H16F7N3O3/c24-20(25)23(35,21(26)27)12-1-3-13(4-2-12)33-10-16-14(19(33)34)6-8-32-18(16)15-5-7-31-9-17(15)36-11-22(28,29)30/h1-9,20-21,35H,10-11H2
InChIKeyWVOWREDQZZFSDF-UHFFFAOYSA-N
MW515.39 g/mol
LogP4.96
Rot. Bonds7

About 2-[4-(1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)phenyl]-4-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one

2-[4-(1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)phenyl]-4-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 163405471) has the molecular formula C23H16F7N3O3 and a molecular weight of 515.39 g/mol. Its IUPAC name is 2-[4-(1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)phenyl]-4-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name2-[4-(1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)phenyl]-4-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID163405471
Molecular FormulaC23H16F7N3O3
Molecular Weight515.39 g/mol
Exact Mass515.11
IUPAC Name2-[4-(1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)phenyl]-4-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESO=C1c2ccnc(-c3ccncc3OCC(F)(F)F)c2CN1c1ccc(C(O)(C(F)F)C(F)F)cc1
InChIInChI=1S/C23H16F7N3O3/c24-20(25)23(35,21(26)27)12-1-3-13(4-2-12)33-10-16-14(19(33)34)6-8-32-18(16)15-5-7-31-9-17(15)36-11-22(28,29)30/h1-9,20-21,35H,10-11H2
InChIKeyWVOWREDQZZFSDF-UHFFFAOYSA-N
XLogP4.96
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.39
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)phenyl]-4-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)phenyl]-4-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 2-[4-(1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)phenyl]-4-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 163405471) is 2-[4-(1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)phenyl]-4-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 2-[4-(1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)phenyl]-4-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 2-[4-(1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)phenyl]-4-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one is O=C1c2ccnc(-c3ccncc3OCC(F)(F)F)c2CN1c1ccc(C(O)(C(F)F)C(F)F)cc1.
What is the InChIKey of 2-[4-(1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)phenyl]-4-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is WVOWREDQZZFSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F7N3O3/c24-20(25)23(35,21(26)27)12-1-3-13(4-2-12)33-10-16-14(19(33)34)6-8-32-18(16)15-5-7-31-9-17(15)36-11-22(28,29)30/h1-9,20-21,35H,10-11H2.
What are the key properties of 2-[4-(1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)phenyl]-4-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
2-[4-(1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)phenyl]-4-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 515.39 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1,3,3-tetrafluoro-2-hydroxypropan-2-yl)phenyl]-4-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 163405471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).