5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide

C22H16F2N2O3S — CID 87165371

IUPAC5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
SMILESCOc1cccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3cc(F)cc(F)c3)c2)c1
InChIInChI=1S/C22H16F2N2O3S/c1-29-20-4-3-5-21(12-20)30(2,28)26-22(27)17-8-16(13-25-14-17)7-6-15-9-18(23)11-19(24)10-15/h3-5,8-14H,1-2H3
InChIKeyCDUUFUWUVUNZKG-UHFFFAOYSA-N
MW426.44 g/mol
LogP4.07
Rot. Bonds3

About 5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide

5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide (PubChem CID 87165371) has the molecular formula C22H16F2N2O3S and a molecular weight of 426.44 g/mol. Its IUPAC name is 5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
PubChem CID87165371
Molecular FormulaC22H16F2N2O3S
Molecular Weight426.44 g/mol
Exact Mass426.08
IUPAC Name5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
SMILESCOc1cccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3cc(F)cc(F)c3)c2)c1
InChIInChI=1S/C22H16F2N2O3S/c1-29-20-4-3-5-21(12-20)30(2,28)26-22(27)17-8-16(13-25-14-17)7-6-15-9-18(23)11-19(24)10-15/h3-5,8-14H,1-2H3
InChIKeyCDUUFUWUVUNZKG-UHFFFAOYSA-N
XLogP4.07
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)pyridine-3-carboxamide
CID 7315361
5-(Aminosulfonyl)-2-[(3,4-difluorophenyl)thio]-N-(4-methoxybenzyl)nicotinamide
CID 46888059
5-(Aminosulfonyl)-N-[2-(4-methoxyphenyl)ethyl]-2-[(2,3,5,6-tetrafluorophenyl)thio]nicotinamide
CID 46888095
2-[(2-fluorophenyl)methylsulfanyl]-N-[(2-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 16003196
N-(4-aminocyclohexyl)-5-fluoro-2-(4-fluoro-3-methylsulfanylphenoxy)pyridine-3-carboxamide
CID 21027724
N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 24742567
2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(2-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 46908251
2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 46908252
2-[3-(4-fluorophenyl)propylsulfanyl]-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 46909519
[5-(4-fluorophenyl)-2-(2-methoxyphenyl)-2H-1,3,4-thiadiazol-3-yl]-(5-fluoro-3-pyridinyl)methanone
CID 58025884
(4-Methylpiperidin-1-yl)-[5-[[4-methyl-2-(trifluoromethoxy)phenyl]sulfonylmethyl]-3-pyridinyl]methanone
CID 58211356
N-[[4-(2-cyano-3-fluorophenoxy)phenyl]-methyl-oxo-lambda6-sulfanylidene]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 59882042

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The IUPAC name of 5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide (CID 87165371) is 5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide.
What is the SMILES notation for 5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The canonical SMILES for 5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide is COc1cccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3cc(F)cc(F)c3)c2)c1.
What is the InChIKey of 5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
The InChIKey is CDUUFUWUVUNZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O3S/c1-29-20-4-3-5-21(12-20)30(2,28)26-22(27)17-8-16(13-25-14-17)7-6-15-9-18(23)11-19(24)10-15/h3-5,8-14H,1-2H3.
What are the key properties of 5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide?
5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide has a molecular weight of 426.44 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]pyridine-3-carboxamide is sourced from PubChem (CID 87165371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).