5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide;[2-[4-[[5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate

C40H44F2N6O7S2 — CID 157467316

IUPAC5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide;[2-[4-[[5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCN(C(=O)COC(C)=O)CC2)c1.CSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCNCC2)c1
InChIInChI=1S/C22H24FN3O5S.C18H20FN3O2S/c1-14(27)30-13-20(28)26-8-6-16(7-9-26)25-21(29)19-10-15(23)12-24-22(19)31-17-4-3-5-18(11-17)32-2;1-25-15-4-2-3-14(10-15)24-18-16(9-12(19)11-21-18)17(23)22-13-5-7-20-8-6-13/h3-5,10-12,16H,6-9,13H2,1-2H3,(H,25,29);2-4,9-11,13,20H,5-8H2,1H3,(H,22,23)
InChIKeyBUQAZUPFOWMVJC-UHFFFAOYSA-N
MW822.96 g/mol
LogP6.24
Rot. Bonds12

About 5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide;[2-[4-[[5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate

5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide;[2-[4-[[5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate (PubChem CID 157467316) has the molecular formula C40H44F2N6O7S2 and a molecular weight of 822.96 g/mol. Its IUPAC name is 5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide;[2-[4-[[5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide;[2-[4-[[5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate
PubChem CID157467316
Molecular FormulaC40H44F2N6O7S2
Molecular Weight822.96 g/mol
Exact Mass822.27
IUPAC Name5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide;[2-[4-[[5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCN(C(=O)COC(C)=O)CC2)c1.CSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCNCC2)c1
InChIInChI=1S/C22H24FN3O5S.C18H20FN3O2S/c1-14(27)30-13-20(28)26-8-6-16(7-9-26)25-21(29)19-10-15(23)12-24-22(19)31-17-4-3-5-18(11-17)32-2;1-25-15-4-2-3-14(10-15)24-18-16(9-12(19)11-21-18)17(23)22-13-5-7-20-8-6-13/h3-5,10-12,16H,6-9,13H2,1-2H3,(H,25,29);2-4,9-11,13,20H,5-8H2,1H3,(H,22,23)
InChIKeyBUQAZUPFOWMVJC-UHFFFAOYSA-N
XLogP6.24
TPSA161.08 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.96
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide;[2-[4-[[5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

N-[1-(2-acetamidoacetyl)piperidin-4-yl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
CID 11328664
5-fluoro-N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
CID 59984467
N-[4-[(3,5-dihydroxybenzoyl)amino]cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
CID 11295208
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
5-fluoro-N-[(1R,3S)-3-hydroxycyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
CID 58746198
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-N-[4-[(2-hydroxy-5-methylbenzoyl)amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
CID 11283604
5-fluoro-N-[4-[[1-(2-hydroxyethyl)-5-methylpyrazole-3-carbonyl]amino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
CID 11466675
N-(1-acetylpiperidin-4-yl)-5-fluoro-2-(3-methyl-4-methylsulfanylphenoxy)pyridine-3-carboxamide
CID 59984476
N-(1-acetylpiperidin-4-yl)-2-(3,5-dimethyl-4-methylsulfanylphenoxy)-5-fluoropyridine-3-carboxamide
CID 59984450
N-(1-methylpiperidin-4-yl)-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
CID 91571975
N-[4-(chloroamino)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(oxolane-3-carbonylamino)cyclohexyl]pyridine-3-carboxamide
CID 161479925

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide;[2-[4-[[5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate?
The IUPAC name of 5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide;[2-[4-[[5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate (CID 157467316) is 5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide;[2-[4-[[5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate.
What is the SMILES notation for 5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide;[2-[4-[[5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate?
The canonical SMILES for 5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide;[2-[4-[[5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate is CSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCN(C(=O)COC(C)=O)CC2)c1.CSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCNCC2)c1.
What is the InChIKey of 5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide;[2-[4-[[5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate?
The InChIKey is BUQAZUPFOWMVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O5S.C18H20FN3O2S/c1-14(27)30-13-20(28)26-8-6-16(7-9-26)25-21(29)19-10-15(23)12-24-22(19)31-17-4-3-5-18(11-17)32-2;1-25-15-4-2-3-14(10-15)24-18-16(9-12(19)11-21-18)17(23)22-13-5-7-20-8-6-13/h3-5,10-12,16H,6-9,13H2,1-2H3,(H,25,29);2-4,9-11,13,20H,5-8H2,1H3,(H,22,23).
What are the key properties of 5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide;[2-[4-[[5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate?
5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide;[2-[4-[[5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate has a molecular weight of 822.96 g/mol, XLogP of 6.24, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide;[2-[4-[[5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carbonyl]amino]piperidin-1-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 157467316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).