5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxylic acid;5-fluoro-2-(3-methylsulfanylphenoxy)-N-pyridin-4-ylpyridine-3-carboxamide

C31H24F2N4O5S2 — CID 157342436

IUPAC5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxylic acid;5-fluoro-2-(3-methylsulfanylphenoxy)-N-pyridin-4-ylpyridine-3-carboxamide
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)Nc2ccncc2)c1.CSc1cccc(Oc2ncc(F)cc2C(=O)O)c1
InChIInChI=1S/C18H14FN3O2S.C13H10FNO3S/c1-25-15-4-2-3-14(10-15)24-18-16(9-12(19)11-21-18)17(23)22-13-5-7-20-8-6-13;1-19-10-4-2-3-9(6-10)18-12-11(13(16)17)5-8(14)7-15-12/h2-11H,1H3,(H,20,22,23);2-7H,1H3,(H,16,17)
InChIKeyBGOCFEGARCKSFV-UHFFFAOYSA-N
MW634.69 g/mol
LogP7.82
Rot. Bonds9

About 5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxylic acid;5-fluoro-2-(3-methylsulfanylphenoxy)-N-pyridin-4-ylpyridine-3-carboxamide

5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxylic acid;5-fluoro-2-(3-methylsulfanylphenoxy)-N-pyridin-4-ylpyridine-3-carboxamide (PubChem CID 157342436) has the molecular formula C31H24F2N4O5S2 and a molecular weight of 634.69 g/mol. Its IUPAC name is 5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxylic acid;5-fluoro-2-(3-methylsulfanylphenoxy)-N-pyridin-4-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxylic acid;5-fluoro-2-(3-methylsulfanylphenoxy)-N-pyridin-4-ylpyridine-3-carboxamide
PubChem CID157342436
Molecular FormulaC31H24F2N4O5S2
Molecular Weight634.69 g/mol
Exact Mass634.12
IUPAC Name5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxylic acid;5-fluoro-2-(3-methylsulfanylphenoxy)-N-pyridin-4-ylpyridine-3-carboxamide
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)Nc2ccncc2)c1.CSc1cccc(Oc2ncc(F)cc2C(=O)O)c1
InChIInChI=1S/C18H14FN3O2S.C13H10FNO3S/c1-25-15-4-2-3-14(10-15)24-18-16(9-12(19)11-21-18)17(23)22-13-5-7-20-8-6-13;1-19-10-4-2-3-9(6-10)18-12-11(13(16)17)5-8(14)7-15-12/h2-11H,1H3,(H,20,22,23);2-7H,1H3,(H,16,17)
InChIKeyBGOCFEGARCKSFV-UHFFFAOYSA-N
XLogP7.82
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.69
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-fluoro-N-(6-methoxy-3-pyridinyl)-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
CID 59984490
5-fluoro-N-[(1R,3S)-3-hydroxycyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
CID 58746198
N-[4-[(3,5-dihydroxybenzoyl)amino]cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
CID 11295208
2-(3-chlorophenoxy)-5-fluoropyridine-3-carboxylic acid
CID 67367395
5-fluoro-N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
CID 59984467
5-fluoro-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
CID 11283604
N-[1-(2-acetamidoacetyl)piperidin-4-yl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
CID 11328664
N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(propanoylamino)cyclohexyl]pyridine-3-carboxamide
CID 159642889
5-fluoro-2-(4-fluoro-3-methylphenoxy)pyridine-3-carboxylic acid
CID 114034145
N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-N-[4-[(2-methoxyacetyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
CID 159168206
2-(3-acetamidophenoxy)pyridine-3-carboxylic acid
CID 22612378
1-[5-fluoro-2-(3-methylphenoxy)-3-pyridinyl]ethanone
CID 142274107

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxylic acid;5-fluoro-2-(3-methylsulfanylphenoxy)-N-pyridin-4-ylpyridine-3-carboxamide?
The IUPAC name of 5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxylic acid;5-fluoro-2-(3-methylsulfanylphenoxy)-N-pyridin-4-ylpyridine-3-carboxamide (CID 157342436) is 5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxylic acid;5-fluoro-2-(3-methylsulfanylphenoxy)-N-pyridin-4-ylpyridine-3-carboxamide.
What is the SMILES notation for 5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxylic acid;5-fluoro-2-(3-methylsulfanylphenoxy)-N-pyridin-4-ylpyridine-3-carboxamide?
The canonical SMILES for 5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxylic acid;5-fluoro-2-(3-methylsulfanylphenoxy)-N-pyridin-4-ylpyridine-3-carboxamide is CSc1cccc(Oc2ncc(F)cc2C(=O)Nc2ccncc2)c1.CSc1cccc(Oc2ncc(F)cc2C(=O)O)c1.
What is the InChIKey of 5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxylic acid;5-fluoro-2-(3-methylsulfanylphenoxy)-N-pyridin-4-ylpyridine-3-carboxamide?
The InChIKey is BGOCFEGARCKSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O2S.C13H10FNO3S/c1-25-15-4-2-3-14(10-15)24-18-16(9-12(19)11-21-18)17(23)22-13-5-7-20-8-6-13;1-19-10-4-2-3-9(6-10)18-12-11(13(16)17)5-8(14)7-15-12/h2-11H,1H3,(H,20,22,23);2-7H,1H3,(H,16,17).
What are the key properties of 5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxylic acid;5-fluoro-2-(3-methylsulfanylphenoxy)-N-pyridin-4-ylpyridine-3-carboxamide?
5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxylic acid;5-fluoro-2-(3-methylsulfanylphenoxy)-N-pyridin-4-ylpyridine-3-carboxamide has a molecular weight of 634.69 g/mol, XLogP of 7.82, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxylic acid;5-fluoro-2-(3-methylsulfanylphenoxy)-N-pyridin-4-ylpyridine-3-carboxamide is sourced from PubChem (CID 157342436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).