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

C21H20F2N4O3S — CID 162605846

IUPAC3-anilino-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-methylsulfinyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
SMILESCS(=O)N1CC(=O)c2c([nH]c(-c3ccncc3OCC(F)F)c2Nc2ccccc2)C1
InChIInChI=1S/C21H20F2N4O3S/c1-31(29)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)30-12-18(22)23/h2-9,18,25-26H,10-12H2,1H3
InChIKeyJJLOTTFAWXOGTA-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.76
Rot. Bonds7

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

3-anilino-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-methylsulfinyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one (PubChem CID 162605846) has the molecular formula C21H20F2N4O3S and a molecular weight of 446.48 g/mol. Its IUPAC name is 3-anilino-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-methylsulfinyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one.

Molecular Properties

Compound Name3-anilino-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-methylsulfinyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
PubChem CID162605846
Molecular FormulaC21H20F2N4O3S
Molecular Weight446.48 g/mol
Exact Mass446.12
IUPAC Name3-anilino-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-methylsulfinyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
SMILESCS(=O)N1CC(=O)c2c([nH]c(-c3ccncc3OCC(F)F)c2Nc2ccccc2)C1
InChIInChI=1S/C21H20F2N4O3S/c1-31(29)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)30-12-18(22)23/h2-9,18,25-26H,10-12H2,1H3
InChIKeyJJLOTTFAWXOGTA-UHFFFAOYSA-N
XLogP3.76
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-anilino-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
CID 129246903
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
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-methylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
CID 129246401
3-anilino-2-(3-methoxy-4-pyridinyl)-6-propan-2-ylsulfonyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one
CID 129246285
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
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
3-anilino-6,6-dimethyl-2-(3-methyl-4-pyridinyl)-5,7-dihydro-1H-indol-4-one
CID 118607239

Frequently Asked Questions

What is the IUPAC name of 3-anilino-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-methylsulfinyl-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-methylsulfinyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one (CID 162605846) is 3-anilino-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-methylsulfinyl-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-methylsulfinyl-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-methylsulfinyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one is CS(=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-methylsulfinyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one?
The InChIKey is JJLOTTFAWXOGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3S/c1-31(29)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)30-12-18(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-methylsulfinyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one?
3-anilino-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-methylsulfinyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one has a molecular weight of 446.48 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-6-methylsulfinyl-5,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-one is sourced from PubChem (CID 162605846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).