3-anilino-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one

C21H20F2N4O4S — CID 129246903

IUPAC3-anilino-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
SMILESCS(=O)(=O)N1CC(=O)c2c([nH]c(-c3ccncc3OCC(F)F)c2Nc2ccccc2)C1
InChIInChI=1S/C21H20F2N4O4S/c1-32(29,30)27-10-15-19(16(28)11-27)21(25-13-5-3-2-4-6-13)20(26-15)14-7-8-24-9-17(14)31-12-18(22)23/h2-9,18,25-26H,10-12H2,1H3
InChIKeyYYZCJKAVTCTNAX-UHFFFAOYSA-N
MW462.48 g/mol
LogP3.42
Rot. Bonds7

About 3-anilino-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one

3-anilino-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one (PubChem CID 129246903) has the molecular formula C21H20F2N4O4S and a molecular weight of 462.48 g/mol. Its IUPAC name is 3-anilino-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one.

Molecular Properties

Compound Name3-anilino-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
PubChem CID129246903
Molecular FormulaC21H20F2N4O4S
Molecular Weight462.48 g/mol
Exact Mass462.12
IUPAC Name3-anilino-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
SMILESCS(=O)(=O)N1CC(=O)c2c([nH]c(-c3ccncc3OCC(F)F)c2Nc2ccccc2)C1
InChIInChI=1S/C21H20F2N4O4S/c1-32(29,30)27-10-15-19(16(28)11-27)21(25-13-5-3-2-4-6-13)20(26-15)14-7-8-24-9-17(14)31-12-18(22)23/h2-9,18,25-26H,10-12H2,1H3
InChIKeyYYZCJKAVTCTNAX-UHFFFAOYSA-N
XLogP3.42
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-anilino-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-N,N-dimethyl-4-oxo-5,7-dihydro-1H-pyrrolo[2,3-c]pyridine-6-sulfonamide
CID 129246644
3-anilino-2-[3-(cyclopropylmethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
CID 129246401
3-anilino-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-methylsulfinyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
CID 162605846
3-anilino-2-(3-methoxy-4-pyridinyl)-6-propan-2-ylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
CID 129246285
methyl 3-anilino-4-oxo-2-[3-(2,2,2-trifluoroethoxy)-4-pyridinyl]-5,7-dihydro-1H-pyrrolo[2,3-c]pyridine-6-carboxylate
CID 129246424
2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-3-(3-fluoroanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 122442120
3-anilino-2-[3-(cyclopropylmethoxy)-4-pyridinyl]-6-methyl-1,5,6,7-tetrahydroindol-4-one
CID 134582015
3-anilino-5-methyl-2-(3-phenylmethoxy-4-pyridinyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
CID 122442108
3-benzyl-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-(4-methylpiperazine-1-carbonyl)-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
CID 158794747
3-anilino-2-pyridin-4-yl-6-(3,3,3-trifluoropropylsulfonyl)-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
CID 129246346
methyl 3-anilino-2-[3-(2-hydroxyethoxy)-4-pyridinyl]-4-oxo-1,5,6,7-tetrahydroindole-6-carboxylate
CID 134575266
3-anilino-2-[3-(2-hydroxyethoxy)-4-pyridinyl]-N-(2-hydroxyethyl)-N-methyl-4-oxo-1,5,6,7-tetrahydroindole-6-carboxamide
CID 134563196

Frequently Asked Questions

What is the IUPAC name of 3-anilino-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one?
The IUPAC name of 3-anilino-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one (CID 129246903) is 3-anilino-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one.
What is the SMILES notation for 3-anilino-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one?
The canonical SMILES for 3-anilino-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one is CS(=O)(=O)N1CC(=O)c2c([nH]c(-c3ccncc3OCC(F)F)c2Nc2ccccc2)C1.
What is the InChIKey of 3-anilino-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one?
The InChIKey is YYZCJKAVTCTNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O4S/c1-32(29,30)27-10-15-19(16(28)11-27)21(25-13-5-3-2-4-6-13)20(26-15)14-7-8-24-9-17(14)31-12-18(22)23/h2-9,18,25-26H,10-12H2,1H3.
What are the key properties of 3-anilino-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one?
3-anilino-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one has a molecular weight of 462.48 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one is sourced from PubChem (CID 129246903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).