5-fluoro-2-(3-methylsulfanylphenoxy)-N-[1-(2-methylsulfonylacetyl)piperidin-4-yl]pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide

C39H44F2N6O7S3 — CID 158657863

IUPAC5-fluoro-2-(3-methylsulfanylphenoxy)-N-[1-(2-methylsulfonylacetyl)piperidin-4-yl]pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCN(C(=O)CS(C)(=O)=O)CC2)c1.CSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCNCC2)c1
InChIInChI=1S/C21H24FN3O5S2.C18H20FN3O2S/c1-31-17-5-3-4-16(11-17)30-21-18(10-14(22)12-23-21)20(27)24-15-6-8-25(9-7-15)19(26)13-32(2,28)29;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/h3-5,10-12,15H,6-9,13H2,1-2H3,(H,24,27);2-4,9-11,13,20H,5-8H2,1H3,(H,22,23)
InChIKeyICJJRFHPVCPSSE-UHFFFAOYSA-N
MW843.01 g/mol
LogP5.72
Rot. Bonds12

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

5-fluoro-2-(3-methylsulfanylphenoxy)-N-[1-(2-methylsulfonylacetyl)piperidin-4-yl]pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide (PubChem CID 158657863) has the molecular formula C39H44F2N6O7S3 and a molecular weight of 843.01 g/mol. Its IUPAC name is 5-fluoro-2-(3-methylsulfanylphenoxy)-N-[1-(2-methylsulfonylacetyl)piperidin-4-yl]pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-2-(3-methylsulfanylphenoxy)-N-[1-(2-methylsulfonylacetyl)piperidin-4-yl]pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide
PubChem CID158657863
Molecular FormulaC39H44F2N6O7S3
Molecular Weight843.01 g/mol
Exact Mass842.24
IUPAC Name5-fluoro-2-(3-methylsulfanylphenoxy)-N-[1-(2-methylsulfonylacetyl)piperidin-4-yl]pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide
SMILESCSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCN(C(=O)CS(C)(=O)=O)CC2)c1.CSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCNCC2)c1
InChIInChI=1S/C21H24FN3O5S2.C18H20FN3O2S/c1-31-17-5-3-4-16(11-17)30-21-18(10-14(22)12-23-21)20(27)24-15-6-8-25(9-7-15)19(26)13-32(2,28)29;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/h3-5,10-12,15H,6-9,13H2,1-2H3,(H,24,27);2-4,9-11,13,20H,5-8H2,1H3,(H,22,23)
InChIKeyICJJRFHPVCPSSE-UHFFFAOYSA-N
XLogP5.72
TPSA168.92 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.01
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

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Related Compounds

N-(1-(3,5-difluorobenzyl)piperidin-4-yl)-6-(4-(4-(methylsulfonyl) phenoxy)piperidine-1-carbonyl)nicotinamide
CID 66710570
N-(1-(3,5-difluorobenzyl)piperidin-4-yl)-5-(4-(4-(methylsulfonyl) phenoxy)piperidine-1-carbonyl)picolinamide
CID 66710697
6-(4-(4-fluorobenzyl)piperazine-1-carbonyl)-N-(1-(4-(methylsulfonyl)phenyl) piperidin-4-yl)nicotinamide
CID 122486214
3-Pyridinecarboxamide, N-(4-fluorophenyl)-2-(3-(methylsulfonyl)phenoxy)-
CID 158320
N-(1-Acetyl-piperidin-4-yl)-2-(4-methylsulfanyl-phenoxy)-5-fluoro-nicotinamide
CID 11165584
5-fluoro-2-(3-methylsulfanyl-phenoxy)-N-[1-(pyridine-3-carbonyl)-piperidin-4-yl]-nicotinamide
CID 11167225
N-[4-(benzenesulfonamido)cyclohexyl]-5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
CID 11203100
5-fluoro-2-(3-methylsulfanylphenoxy)-N-[4-(quinolin-8-ylsulfonylamino)cyclohexyl]pyridine-3-carboxamide
CID 11215202
5-fluoro-N-[4-[(3-fluorophenyl)sulfonylamino]cyclohexyl]-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
CID 11226388
5-fluoro-2-(3-methylsulfanyl-phenoxy)-N-[1-(5-oxo-pyrrolidine-2-carbonyl)-piperidin-4-yl]-nicotinamide
CID 11236806
N-[1-(2-Dimethylamino-acetyl)-piperidin-4-yl]-5-fluoro-2-(3-methylsulfanyl-phenoxy)-nicotinamide
CID 11247835
5-Fluoro-2-(3-methylsulfanyl-phenoxy)-N-[1-(tetrahydro-furan-3-carbonyl)-piperidin-4-yl]-nicotinamide
CID 11282580

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-methylsulfanylphenoxy)-N-[1-(2-methylsulfonylacetyl)piperidin-4-yl]pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide?
The IUPAC name of 5-fluoro-2-(3-methylsulfanylphenoxy)-N-[1-(2-methylsulfonylacetyl)piperidin-4-yl]pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide (CID 158657863) is 5-fluoro-2-(3-methylsulfanylphenoxy)-N-[1-(2-methylsulfonylacetyl)piperidin-4-yl]pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide.
What is the SMILES notation for 5-fluoro-2-(3-methylsulfanylphenoxy)-N-[1-(2-methylsulfonylacetyl)piperidin-4-yl]pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide?
The canonical SMILES for 5-fluoro-2-(3-methylsulfanylphenoxy)-N-[1-(2-methylsulfonylacetyl)piperidin-4-yl]pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide is CSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCN(C(=O)CS(C)(=O)=O)CC2)c1.CSc1cccc(Oc2ncc(F)cc2C(=O)NC2CCNCC2)c1.
What is the InChIKey of 5-fluoro-2-(3-methylsulfanylphenoxy)-N-[1-(2-methylsulfonylacetyl)piperidin-4-yl]pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide?
The InChIKey is ICJJRFHPVCPSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O5S2.C18H20FN3O2S/c1-31-17-5-3-4-16(11-17)30-21-18(10-14(22)12-23-21)20(27)24-15-6-8-25(9-7-15)19(26)13-32(2,28)29;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/h3-5,10-12,15H,6-9,13H2,1-2H3,(H,24,27);2-4,9-11,13,20H,5-8H2,1H3,(H,22,23).
What are the key properties of 5-fluoro-2-(3-methylsulfanylphenoxy)-N-[1-(2-methylsulfonylacetyl)piperidin-4-yl]pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide?
5-fluoro-2-(3-methylsulfanylphenoxy)-N-[1-(2-methylsulfonylacetyl)piperidin-4-yl]pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide has a molecular weight of 843.01 g/mol, XLogP of 5.72, 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-[1-(2-methylsulfonylacetyl)piperidin-4-yl]pyridine-3-carboxamide;5-fluoro-2-(3-methylsulfanylphenoxy)-N-piperidin-4-ylpyridine-3-carboxamide is sourced from PubChem (CID 158657863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).