5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide

C25H24ClF4N3O3S — CID 177358054

IUPAC5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCNCCCOc1cc(F)ccc1Cc1nc(C(F)(F)F)c(Cl)cc1C(=O)Nc1cccc(S(C)=O)c1
InChIInChI=1S/C25H24ClF4N3O3S/c1-31-9-4-10-36-22-12-16(27)8-7-15(22)11-21-19(14-20(26)23(33-21)25(28,29)30)24(34)32-17-5-3-6-18(13-17)37(2)35/h3,5-8,12-14,31H,4,9-11H2,1-2H3,(H,32,34)
InChIKeyASOXOYZNUUZQLZ-UHFFFAOYSA-N
MW558.00 g/mol
LogP5.46
Rot. Bonds10

About 5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide

5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 177358054) has the molecular formula C25H24ClF4N3O3S and a molecular weight of 558.00 g/mol. Its IUPAC name is 5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID177358054
Molecular FormulaC25H24ClF4N3O3S
Molecular Weight558.00 g/mol
Exact Mass557.12
IUPAC Name5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCNCCCOc1cc(F)ccc1Cc1nc(C(F)(F)F)c(Cl)cc1C(=O)Nc1cccc(S(C)=O)c1
InChIInChI=1S/C25H24ClF4N3O3S/c1-31-9-4-10-36-22-12-16(27)8-7-15(22)11-21-19(14-20(26)23(33-21)25(28,29)30)24(34)32-17-5-3-6-18(13-17)37(2)35/h3,5-8,12-14,31H,4,9-11H2,1-2H3,(H,32,34)
InChIKeyASOXOYZNUUZQLZ-UHFFFAOYSA-N
XLogP5.46
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.00
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 178083002
3-(2-ethoxy-4-fluorophenoxy)-6-methyl-N-(3-methylsulfinylphenyl)pyridazine-4-carboxamide
CID 167198830
2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(3-sulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 177358066
2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(2-oxo-1H-pyridin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 177357924
5-chloro-2-(2-cyclopentyloxy-4-fluorophenoxy)-N-(2-methoxy-4-pyridinyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 175102230
ethane;2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 177358352
2-(2-chloro-5-fluorophenoxy)-N-methylethanamine;hydrochloride
CID 146675459
N-(3-fluorophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 20913719
5-chloro-2-(4-fluoro-2-propan-2-ylphenoxy)-N-(2-oxo-1H-pyridin-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 177358502
1-[2-(2-chlorophenoxy)ethyl]-3-(3-fluorophenyl)urea
CID 112970688
2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-methyl-N-[3-[(S)-methylsulfinyl]phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167199025
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxybenzamide
CID 729859

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide (CID 177358054) is 5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide is CNCCCOc1cc(F)ccc1Cc1nc(C(F)(F)F)c(Cl)cc1C(=O)Nc1cccc(S(C)=O)c1.
What is the InChIKey of 5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is ASOXOYZNUUZQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF4N3O3S/c1-31-9-4-10-36-22-12-16(27)8-7-15(22)11-21-19(14-20(26)23(33-21)25(28,29)30)24(34)32-17-5-3-6-18(13-17)37(2)35/h3,5-8,12-14,31H,4,9-11H2,1-2H3,(H,32,34).
What are the key properties of 5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide?
5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 558.00 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[4-fluoro-2-[3-(methylamino)propoxy]phenyl]methyl]-N-(3-methylsulfinylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 177358054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).