N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide

C23H17F3N2O3S — CID 87164976

IUPACN-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
SMILESCOc1cccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(C(F)(F)F)cc3)c2)c1
InChIInChI=1S/C23H17F3N2O3S/c1-31-20-4-3-5-21(13-20)32(2,30)28-22(29)18-12-17(14-27-15-18)7-6-16-8-10-19(11-9-16)23(24,25)26/h3-5,8-15H,1-2H3
InChIKeyIOYALWFRSOTJOU-UHFFFAOYSA-N
MW458.46 g/mol
LogP4.81
Rot. Bonds3

About N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide

N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide (PubChem CID 87164976) has the molecular formula C23H17F3N2O3S and a molecular weight of 458.46 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
PubChem CID87164976
Molecular FormulaC23H17F3N2O3S
Molecular Weight458.46 g/mol
Exact Mass458.09
IUPAC NameN-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
SMILESCOc1cccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(C(F)(F)F)cc3)c2)c1
InChIInChI=1S/C23H17F3N2O3S/c1-31-20-4-3-5-21(13-20)32(2,30)28-22(29)18-12-17(14-27-15-18)7-6-16-8-10-19(11-9-16)23(24,25)26/h3-5,8-15H,1-2H3
InChIKeyIOYALWFRSOTJOU-UHFFFAOYSA-N
XLogP4.81
TPSA68.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(Aminosulfonyl)-2-[(3,4-difluorophenyl)thio]-N-(4-methoxybenzyl)nicotinamide
CID 46888059
N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-5-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 24742567
2-[2-[5-Methoxy-6-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]-2-oxoethyl]sulfonylbenzenesulfonamide
CID 58119543
(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
5-[2-(2,4-difluorophenyl)ethynyl]-N-[(4-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87164928
N-[(3,4-dimethoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
CID 87164968
5-[2-(3-fluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165004
N-[(3,4-dimethoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]-5-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide
CID 87165021
N-[(4-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide
CID 87165040
5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3,4-dimethoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165105
5-[2-(2,4-difluorophenyl)ethynyl]-N-[(3-methoxyphenyl)-methyl-oxo-lambda6-sulfanylidene]pyridine-3-carboxamide
CID 87165112

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide (CID 87164976) is N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide is COc1cccc(S(C)(=O)=NC(=O)c2cncc(C#Cc3ccc(C(F)(F)F)cc3)c2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide?
The InChIKey is IOYALWFRSOTJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3S/c1-31-20-4-3-5-21(13-20)32(2,30)28-22(29)18-12-17(14-27-15-18)7-6-16-8-10-19(11-9-16)23(24,25)26/h3-5,8-15H,1-2H3.
What are the key properties of N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide?
N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide has a molecular weight of 458.46 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)-methyl-oxo-λ6-sulfanylidene]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine-3-carboxamide is sourced from PubChem (CID 87164976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).