2-[4-(difluoromethylsulfonyl)phenyl]-4-[2-methyl-6-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one

C23H17F5N2O4S — CID 155595260

IUPAC2-[4-(difluoromethylsulfonyl)phenyl]-4-[2-methyl-6-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCc1cccc(OCC(F)(F)F)c1-c1nccc2c1CN(c1ccc(S(=O)(=O)C(F)F)cc1)C2=O
InChIInChI=1S/C23H17F5N2O4S/c1-13-3-2-4-18(34-12-23(26,27)28)19(13)20-17-11-30(21(31)16(17)9-10-29-20)14-5-7-15(8-6-14)35(32,33)22(24)25/h2-10,22H,11-12H2,1H3
InChIKeyZTUDHXCOPZXTFX-UHFFFAOYSA-N
MW512.46 g/mol
LogP5.15
Rot. Bonds6

About 2-[4-(difluoromethylsulfonyl)phenyl]-4-[2-methyl-6-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one

2-[4-(difluoromethylsulfonyl)phenyl]-4-[2-methyl-6-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 155595260) has the molecular formula C23H17F5N2O4S and a molecular weight of 512.46 g/mol. Its IUPAC name is 2-[4-(difluoromethylsulfonyl)phenyl]-4-[2-methyl-6-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name2-[4-(difluoromethylsulfonyl)phenyl]-4-[2-methyl-6-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
PubChem CID155595260
Molecular FormulaC23H17F5N2O4S
Molecular Weight512.46 g/mol
Exact Mass512.08
IUPAC Name2-[4-(difluoromethylsulfonyl)phenyl]-4-[2-methyl-6-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
SMILESCc1cccc(OCC(F)(F)F)c1-c1nccc2c1CN(c1ccc(S(=O)(=O)C(F)F)cc1)C2=O
InChIInChI=1S/C23H17F5N2O4S/c1-13-3-2-4-18(34-12-23(26,27)28)19(13)20-17-11-30(21(31)16(17)9-10-29-20)14-5-7-15(8-6-14)35(32,33)22(24)25/h2-10,22H,11-12H2,1H3
InChIKeyZTUDHXCOPZXTFX-UHFFFAOYSA-N
XLogP5.15
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.46
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-[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
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
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
2-[6-(3-methyloxetan-3-yl)oxy-3-pyridinyl]-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155595359
6-(1-hydroxyethyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]-2-[4-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155595479
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
2-[5-(difluoromethoxy)-2-pyridinyl]-4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405524
2-[4-(1,1-difluoro-2-hydroxyethyl)phenyl]-6-methyl-4-[2-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405417
2-(4-fluorophenyl)-4-(3-methoxy-2-pyridinyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405459
4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-(1-methylpyrazol-3-yl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 163405336
3-[2-[2-[6-(difluoromethoxy)-3-pyridinyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-4-yl]-5-fluorophenoxy]-2,2-dimethylpropanenitrile
CID 163405480

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethylsulfonyl)phenyl]-4-[2-methyl-6-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The IUPAC name of 2-[4-(difluoromethylsulfonyl)phenyl]-4-[2-methyl-6-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 155595260) is 2-[4-(difluoromethylsulfonyl)phenyl]-4-[2-methyl-6-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one.
What is the SMILES notation for 2-[4-(difluoromethylsulfonyl)phenyl]-4-[2-methyl-6-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The canonical SMILES for 2-[4-(difluoromethylsulfonyl)phenyl]-4-[2-methyl-6-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one is Cc1cccc(OCC(F)(F)F)c1-c1nccc2c1CN(c1ccc(S(=O)(=O)C(F)F)cc1)C2=O.
What is the InChIKey of 2-[4-(difluoromethylsulfonyl)phenyl]-4-[2-methyl-6-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
The InChIKey is ZTUDHXCOPZXTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F5N2O4S/c1-13-3-2-4-18(34-12-23(26,27)28)19(13)20-17-11-30(21(31)16(17)9-10-29-20)14-5-7-15(8-6-14)35(32,33)22(24)25/h2-10,22H,11-12H2,1H3.
What are the key properties of 2-[4-(difluoromethylsulfonyl)phenyl]-4-[2-methyl-6-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one?
2-[4-(difluoromethylsulfonyl)phenyl]-4-[2-methyl-6-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 512.46 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethylsulfonyl)phenyl]-4-[2-methyl-6-(2,2,2-trifluoroethoxy)phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 155595260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).