3,5-difluoropyridine-2-carboxylic acid;1-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)ethanone;6-fluoro-3-[(2-fluorophenyl)methyl]-2H-pyrazolo[4,3-b]pyridine;methyl 3-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)-3-oxopropanoate

C47H30F10N6O6 — CID 158412557

IUPAC3,5-difluoropyridine-2-carboxylic acid;1-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)ethanone;6-fluoro-3-[(2-fluorophenyl)methyl]-2H-pyrazolo[4,3-b]pyridine;methyl 3-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)-3-oxopropanoate
SMILESCOC(=O)C(C(=O)c1ncc(F)cc1F)c1ccccc1F.Fc1cnc2c(Cc3ccccc3F)[nH]nc2c1.O=C(Cc1ccccc1F)c1ncc(F)cc1F.O=C(O)c1ncc(F)cc1F
InChIInChI=1S/C15H10F3NO3.C13H8F3NO.C13H9F2N3.C6H3F2NO2/c1-22-15(21)12(9-4-2-3-5-10(9)17)14(20)13-11(18)6-8(16)7-19-13;14-9-6-11(16)13(17-7-9)12(18)5-8-3-1-2-4-10(8)15;14-9-6-12-13(16-7-9)11(17-18-12)5-8-3-1-2-4-10(8)15;7-3-1-4(8)5(6(10)11)9-2-3/h2-7,12H,1H3;1-4,6-7H,5H2;1-4,6-7H,5H2,(H,17,18);1-2H,(H,10,11)
InChIKeyGZMKAPQLZXNSJI-UHFFFAOYSA-N
MW964.77 g/mol
LogP9.45
Rot. Bonds10

About 3,5-difluoropyridine-2-carboxylic acid;1-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)ethanone;6-fluoro-3-[(2-fluorophenyl)methyl]-2H-pyrazolo[4,3-b]pyridine;methyl 3-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)-3-oxopropanoate

3,5-difluoropyridine-2-carboxylic acid;1-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)ethanone;6-fluoro-3-[(2-fluorophenyl)methyl]-2H-pyrazolo[4,3-b]pyridine;methyl 3-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)-3-oxopropanoate (PubChem CID 158412557) has the molecular formula C47H30F10N6O6 and a molecular weight of 964.77 g/mol. Its IUPAC name is 3,5-difluoropyridine-2-carboxylic acid;1-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)ethanone;6-fluoro-3-[(2-fluorophenyl)methyl]-2H-pyrazolo[4,3-b]pyridine;methyl 3-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Name3,5-difluoropyridine-2-carboxylic acid;1-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)ethanone;6-fluoro-3-[(2-fluorophenyl)methyl]-2H-pyrazolo[4,3-b]pyridine;methyl 3-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)-3-oxopropanoate
PubChem CID158412557
Molecular FormulaC47H30F10N6O6
Molecular Weight964.77 g/mol
Exact Mass964.21
IUPAC Name3,5-difluoropyridine-2-carboxylic acid;1-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)ethanone;6-fluoro-3-[(2-fluorophenyl)methyl]-2H-pyrazolo[4,3-b]pyridine;methyl 3-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)-3-oxopropanoate
SMILESCOC(=O)C(C(=O)c1ncc(F)cc1F)c1ccccc1F.Fc1cnc2c(Cc3ccccc3F)[nH]nc2c1.O=C(Cc1ccccc1F)c1ncc(F)cc1F.O=C(O)c1ncc(F)cc1F
InChIInChI=1S/C15H10F3NO3.C13H8F3NO.C13H9F2N3.C6H3F2NO2/c1-22-15(21)12(9-4-2-3-5-10(9)17)14(20)13-11(18)6-8(16)7-19-13;14-9-6-11(16)13(17-7-9)12(18)5-8-3-1-2-4-10(8)15;14-9-6-12-13(16-7-9)11(17-18-12)5-8-3-1-2-4-10(8)15;7-3-1-4(8)5(6(10)11)9-2-3/h2-7,12H,1H3;1-4,6-7H,5H2;1-4,6-7H,5H2,(H,17,18);1-2H,(H,10,11)
InChIKeyGZMKAPQLZXNSJI-UHFFFAOYSA-N
XLogP9.45
TPSA177.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.77
LogP ≤ 59.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3,5-difluoropyridine-2-carboxylic acid;1-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)ethanone;6-fluoro-3-[(2-fluorophenyl)methyl]-2H-pyrazolo[4,3-b]pyridine;methyl 3-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)-3-oxopropanoate with MolForge

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Related Compounds

5,7-bis-(4-fluoro-phenyl)-6-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridine-3-carboxylic acid methyl ester
CID 11655136
5,7-bis(4-fluorophenyl)-6-pyridin-4-yl-2H-pyrazolo[4,3-b]pyridine-3-carboxylic acid
CID 69032541
methyl isoquinoline-1-carboxylate;4,4,4-trifluoro-1-isoquinolin-1-ylbutane-1,3-dione;1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]isoquinoline
CID 157870356
(3-fluoro-1-hydroxypyridin-1-ium-4-yl)-(3-fluorophenyl)methanone;(3-fluorophenyl)-(3-fluoro-4-pyridinyl)methanol;(3-fluorophenyl)-(3-fluoro-4-pyridinyl)methanone;3-(3-fluorophenyl)-1-methylpyrazolo[5,4-c]pyridine;3-(3-fluorophenyl)-1H-pyrazolo[5,4-c]pyridine;3-naphthalen-2-yl-1H-pyrazolo[4,3-b]pyridine-5-carboxylic acid
CID 158298462

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoropyridine-2-carboxylic acid;1-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)ethanone;6-fluoro-3-[(2-fluorophenyl)methyl]-2H-pyrazolo[4,3-b]pyridine;methyl 3-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)-3-oxopropanoate?
The IUPAC name of 3,5-difluoropyridine-2-carboxylic acid;1-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)ethanone;6-fluoro-3-[(2-fluorophenyl)methyl]-2H-pyrazolo[4,3-b]pyridine;methyl 3-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)-3-oxopropanoate (CID 158412557) is 3,5-difluoropyridine-2-carboxylic acid;1-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)ethanone;6-fluoro-3-[(2-fluorophenyl)methyl]-2H-pyrazolo[4,3-b]pyridine;methyl 3-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)-3-oxopropanoate.
What is the SMILES notation for 3,5-difluoropyridine-2-carboxylic acid;1-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)ethanone;6-fluoro-3-[(2-fluorophenyl)methyl]-2H-pyrazolo[4,3-b]pyridine;methyl 3-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)-3-oxopropanoate?
The canonical SMILES for 3,5-difluoropyridine-2-carboxylic acid;1-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)ethanone;6-fluoro-3-[(2-fluorophenyl)methyl]-2H-pyrazolo[4,3-b]pyridine;methyl 3-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)-3-oxopropanoate is COC(=O)C(C(=O)c1ncc(F)cc1F)c1ccccc1F.Fc1cnc2c(Cc3ccccc3F)[nH]nc2c1.O=C(Cc1ccccc1F)c1ncc(F)cc1F.O=C(O)c1ncc(F)cc1F.
What is the InChIKey of 3,5-difluoropyridine-2-carboxylic acid;1-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)ethanone;6-fluoro-3-[(2-fluorophenyl)methyl]-2H-pyrazolo[4,3-b]pyridine;methyl 3-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)-3-oxopropanoate?
The InChIKey is GZMKAPQLZXNSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO3.C13H8F3NO.C13H9F2N3.C6H3F2NO2/c1-22-15(21)12(9-4-2-3-5-10(9)17)14(20)13-11(18)6-8(16)7-19-13;14-9-6-11(16)13(17-7-9)12(18)5-8-3-1-2-4-10(8)15;14-9-6-12-13(16-7-9)11(17-18-12)5-8-3-1-2-4-10(8)15;7-3-1-4(8)5(6(10)11)9-2-3/h2-7,12H,1H3;1-4,6-7H,5H2;1-4,6-7H,5H2,(H,17,18);1-2H,(H,10,11).
What are the key properties of 3,5-difluoropyridine-2-carboxylic acid;1-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)ethanone;6-fluoro-3-[(2-fluorophenyl)methyl]-2H-pyrazolo[4,3-b]pyridine;methyl 3-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)-3-oxopropanoate?
3,5-difluoropyridine-2-carboxylic acid;1-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)ethanone;6-fluoro-3-[(2-fluorophenyl)methyl]-2H-pyrazolo[4,3-b]pyridine;methyl 3-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)-3-oxopropanoate has a molecular weight of 964.77 g/mol, XLogP of 9.45, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoropyridine-2-carboxylic acid;1-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)ethanone;6-fluoro-3-[(2-fluorophenyl)methyl]-2H-pyrazolo[4,3-b]pyridine;methyl 3-(3,5-difluoro-2-pyridinyl)-2-(2-fluorophenyl)-3-oxopropanoate is sourced from PubChem (CID 158412557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).