4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one

C25H22F4N2O4 — CID 163405299

IUPAC4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCC(C)(O)COc1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIInChI=1S/C25H22F4N2O4/c1-24(2,33)13-34-17-6-4-16(5-7-17)31-12-20-18(23(31)32)9-10-30-22(20)19-8-3-15(26)11-21(19)35-14-25(27,28)29/h3-11,33H,12-14H2,1-2H3
InChIKeyYQRPNTWETHFMLS-UHFFFAOYSA-N
MW490.45 g/mol
LogP5.14
Rot. Bonds7

About 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one

4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 163405299) has the molecular formula C25H22F4N2O4 and a molecular weight of 490.45 g/mol. Its IUPAC name is 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID163405299
Molecular FormulaC25H22F4N2O4
Molecular Weight490.45 g/mol
Exact Mass490.15
IUPAC Name4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCC(C)(O)COc1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIInChI=1S/C25H22F4N2O4/c1-24(2,33)13-34-17-6-4-16(5-7-17)31-12-20-18(23(31)32)9-10-30-22(20)19-8-3-15(26)11-21(19)35-14-25(27,28)29/h3-11,33H,12-14H2,1-2H3
InChIKeyYQRPNTWETHFMLS-UHFFFAOYSA-N
XLogP5.14
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.45
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 163405299) is 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one is CC(C)(O)COc1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1.
What is the InChIKey of 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is YQRPNTWETHFMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N2O4/c1-24(2,33)13-34-17-6-4-16(5-7-17)31-12-20-18(23(31)32)9-10-30-22(20)19-8-3-15(26)11-21(19)35-14-25(27,28)29/h3-11,33H,12-14H2,1-2H3.
What are the key properties of 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 490.45 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2-hydroxy-2-methylpropoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 163405299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).