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

C22H16F4N2O4S — CID 163405378

IUPAC4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(4-methylsulfonylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCS(=O)(=O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIInChI=1S/C22H16F4N2O4S/c1-33(30,31)15-5-3-14(4-6-15)28-11-18-16(21(28)29)8-9-27-20(18)17-7-2-13(23)10-19(17)32-12-22(24,25)26/h2-10H,11-12H2,1H3
InChIKeyIGZGAQYMAUTRTP-UHFFFAOYSA-N
MW480.44 g/mol
LogP4.39
Rot. Bonds5

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

4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(4-methylsulfonylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 163405378) has the molecular formula C22H16F4N2O4S and a molecular weight of 480.44 g/mol. Its IUPAC name is 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(4-methylsulfonylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(4-methylsulfonylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID163405378
Molecular FormulaC22H16F4N2O4S
Molecular Weight480.44 g/mol
Exact Mass480.08
IUPAC Name4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(4-methylsulfonylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCS(=O)(=O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
InChIInChI=1S/C22H16F4N2O4S/c1-33(30,31)15-5-3-14(4-6-15)28-11-18-16(21(28)29)8-9-27-20(18)17-7-2-13(23)10-19(17)32-12-22(24,25)26/h2-10H,11-12H2,1H3
InChIKeyIGZGAQYMAUTRTP-UHFFFAOYSA-N
XLogP4.39
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 54.39
H-Bond Donors ≤ 50
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-methylsulfonylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(4-methylsulfonylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one (CID 163405378) is 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(4-methylsulfonylphenyl)-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-methylsulfonylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(4-methylsulfonylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one is CS(=O)(=O)c1ccc(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-methylsulfonylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is IGZGAQYMAUTRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N2O4S/c1-33(30,31)15-5-3-14(4-6-15)28-11-18-16(21(28)29)8-9-27-20(18)17-7-2-13(23)10-19(17)32-12-22(24,25)26/h2-10H,11-12H2,1H3.
What are the key properties of 4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(4-methylsulfonylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one?
4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(4-methylsulfonylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 480.44 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 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-methylsulfonylphenyl)-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 163405378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).