3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-(2-fluorophenyl)-6-(trifluoromethyl)pyridine

C23H19F5N3O3S- — CID 174571799

IUPAC3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-(2-fluorophenyl)-6-(trifluoromethyl)pyridine
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccccc1F)c1ccc(N(C)S(=O)[O-])c(F)c1
InChIInChI=1S/C23H20F5N3O3S/c1-13(14-7-9-19(18(25)11-14)31(2)35(33)34)22(32)29-12-15-8-10-20(23(26,27)28)30-21(15)16-5-3-4-6-17(16)24/h3-11,13H,12H2,1-2H3,(H,29,32)(H,33,34)/p-1
InChIKeyZISGRBLRFBCASF-UHFFFAOYSA-M
MW512.48 g/mol
LogP4.70
Rot. Bonds7

About 3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-(2-fluorophenyl)-6-(trifluoromethyl)pyridine

3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-(2-fluorophenyl)-6-(trifluoromethyl)pyridine (PubChem CID 174571799) has the molecular formula C23H19F5N3O3S- and a molecular weight of 512.48 g/mol. Its IUPAC name is 3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-(2-fluorophenyl)-6-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-(2-fluorophenyl)-6-(trifluoromethyl)pyridine
PubChem CID174571799
Molecular FormulaC23H19F5N3O3S-
Molecular Weight512.48 g/mol
Exact Mass512.11
IUPAC Name3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-(2-fluorophenyl)-6-(trifluoromethyl)pyridine
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccccc1F)c1ccc(N(C)S(=O)[O-])c(F)c1
InChIInChI=1S/C23H20F5N3O3S/c1-13(14-7-9-19(18(25)11-14)31(2)35(33)34)22(32)29-12-15-8-10-20(23(26,27)28)30-21(15)16-5-3-4-6-17(16)24/h3-11,13H,12H2,1-2H3,(H,29,32)(H,33,34)/p-1
InChIKeyZISGRBLRFBCASF-UHFFFAOYSA-M
XLogP4.70
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
CID 174556925
3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-nonan-5-yloxy-6-(trifluoromethyl)pyridine
CID 174571711
3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-2-(2-methylpropoxy)-6-(trifluoromethyl)pyridine
CID 174571815
2-[butyl(methyl)amino]-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
CID 175257437
2-(dibutylamino)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
CID 174556950
2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(2-methoxy-3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 141362200
4-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-1,1-dioxo-1,4-thiazinane
CID 174571701
2-(2-cyclohexylethenyl)-3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)pyridine
CID 174557094
(2S)-2-[3-fluoro-4-(methanesulfinamidomethyl)phenyl]-N-[[2-(3-methylphenyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 141362179
1-[3-[[2-[3-fluoro-4-[methyl(sulfino)amino]phenyl]propanoylamino]methyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(4-methylphenyl)piperazine
CID 174556997
2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-pyridin-2-yl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 89455687
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
CID 25063516

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-(2-fluorophenyl)-6-(trifluoromethyl)pyridine?
The IUPAC name of 3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-(2-fluorophenyl)-6-(trifluoromethyl)pyridine (CID 174571799) is 3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-(2-fluorophenyl)-6-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-(2-fluorophenyl)-6-(trifluoromethyl)pyridine?
The canonical SMILES for 3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-(2-fluorophenyl)-6-(trifluoromethyl)pyridine is CC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccccc1F)c1ccc(N(C)S(=O)[O-])c(F)c1.
What is the InChIKey of 3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-(2-fluorophenyl)-6-(trifluoromethyl)pyridine?
The InChIKey is ZISGRBLRFBCASF-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20F5N3O3S/c1-13(14-7-9-19(18(25)11-14)31(2)35(33)34)22(32)29-12-15-8-10-20(23(26,27)28)30-21(15)16-5-3-4-6-17(16)24/h3-11,13H,12H2,1-2H3,(H,29,32)(H,33,34)/p-1.
What are the key properties of 3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-(2-fluorophenyl)-6-(trifluoromethyl)pyridine?
3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-(2-fluorophenyl)-6-(trifluoromethyl)pyridine has a molecular weight of 512.48 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-fluoro-4-[methyl(sulfinato)amino]phenyl]propanoylamino]methyl]-2-(2-fluorophenyl)-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 174571799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).