4-[2-(2,2-difluoroethoxy)phenyl]-6-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one

C25H22F4N2O3 — CID 163405495

IUPAC4-[2-(2,2-difluoroethoxy)phenyl]-6-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCC(C)(O)c1ccc(N2Cc3c(cc(C(F)F)nc3-c3ccccc3OCC(F)F)C2=O)cc1
InChIInChI=1S/C25H22F4N2O3/c1-25(2,33)14-7-9-15(10-8-14)31-12-18-17(24(31)32)11-19(23(28)29)30-22(18)16-5-3-4-6-20(16)34-13-21(26)27/h3-11,21,23,33H,12-13H2,1-2H3
InChIKeyHUVZVKMDHMFFJO-UHFFFAOYSA-N
MW474.45 g/mol
LogP5.72
Rot. Bonds7

About 4-[2-(2,2-difluoroethoxy)phenyl]-6-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one

4-[2-(2,2-difluoroethoxy)phenyl]-6-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 163405495) has the molecular formula C25H22F4N2O3 and a molecular weight of 474.45 g/mol. Its IUPAC name is 4-[2-(2,2-difluoroethoxy)phenyl]-6-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name4-[2-(2,2-difluoroethoxy)phenyl]-6-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID163405495
Molecular FormulaC25H22F4N2O3
Molecular Weight474.45 g/mol
Exact Mass474.16
IUPAC Name4-[2-(2,2-difluoroethoxy)phenyl]-6-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCC(C)(O)c1ccc(N2Cc3c(cc(C(F)F)nc3-c3ccccc3OCC(F)F)C2=O)cc1
InChIInChI=1S/C25H22F4N2O3/c1-25(2,33)14-7-9-15(10-8-14)31-12-18-17(24(31)32)11-19(23(28)29)30-22(18)16-5-3-4-6-20(16)34-13-21(26)27/h3-11,21,23,33H,12-13H2,1-2H3
InChIKeyHUVZVKMDHMFFJO-UHFFFAOYSA-N
XLogP5.72
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.45
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-difluoroethoxy)phenyl]-6-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 4-[2-(2,2-difluoroethoxy)phenyl]-6-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 163405495) is 4-[2-(2,2-difluoroethoxy)phenyl]-6-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 4-[2-(2,2-difluoroethoxy)phenyl]-6-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 4-[2-(2,2-difluoroethoxy)phenyl]-6-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one is CC(C)(O)c1ccc(N2Cc3c(cc(C(F)F)nc3-c3ccccc3OCC(F)F)C2=O)cc1.
What is the InChIKey of 4-[2-(2,2-difluoroethoxy)phenyl]-6-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is HUVZVKMDHMFFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N2O3/c1-25(2,33)14-7-9-15(10-8-14)31-12-18-17(24(31)32)11-19(23(28)29)30-22(18)16-5-3-4-6-20(16)34-13-21(26)27/h3-11,21,23,33H,12-13H2,1-2H3.
What are the key properties of 4-[2-(2,2-difluoroethoxy)phenyl]-6-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
4-[2-(2,2-difluoroethoxy)phenyl]-6-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 474.45 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-difluoroethoxy)phenyl]-6-(difluoromethyl)-2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 163405495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).