3-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-2-(methanesulfonamido)phenyl]methyl]prop-2-enamide

C21H19F4N3O3S — CID 150155276

IUPAC3-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-2-(methanesulfonamido)phenyl]methyl]prop-2-enamide
SMILESC#Cc1cc(F)cc(CNC(=O)C=Cc2ccc(C(F)(F)F)nc2CC)c1NS(C)(=O)=O
InChIInChI=1S/C21H19F4N3O3S/c1-4-13-10-16(22)11-15(20(13)28-32(3,30)31)12-26-19(29)9-7-14-6-8-18(21(23,24)25)27-17(14)5-2/h1,6-11,28H,5,12H2,2-3H3,(H,26,29)
InChIKeyFGCGNAKXJSWTMW-UHFFFAOYSA-N
MW469.46 g/mol
LogP3.48
Rot. Bonds7

About 3-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-2-(methanesulfonamido)phenyl]methyl]prop-2-enamide

3-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-2-(methanesulfonamido)phenyl]methyl]prop-2-enamide (PubChem CID 150155276) has the molecular formula C21H19F4N3O3S and a molecular weight of 469.46 g/mol. Its IUPAC name is 3-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-2-(methanesulfonamido)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-2-(methanesulfonamido)phenyl]methyl]prop-2-enamide
PubChem CID150155276
Molecular FormulaC21H19F4N3O3S
Molecular Weight469.46 g/mol
Exact Mass469.11
IUPAC Name3-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-2-(methanesulfonamido)phenyl]methyl]prop-2-enamide
SMILESC#Cc1cc(F)cc(CNC(=O)C=Cc2ccc(C(F)(F)F)nc2CC)c1NS(C)(=O)=O
InChIInChI=1S/C21H19F4N3O3S/c1-4-13-10-16(22)11-15(20(13)28-32(3,30)31)12-26-19(29)9-7-14-6-8-18(21(23,24)25)27-17(14)5-2/h1,6-11,28H,5,12H2,2-3H3,(H,26,29)
InChIKeyFGCGNAKXJSWTMW-UHFFFAOYSA-N
XLogP3.48
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24993497
N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-ethynylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 142698463
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrrolidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24995984
(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 87573315
(E)-3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598147
N-[[5-ethynyl-2-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(4-fluorophenoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 90339523
N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 74332382
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-morpholin-4-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24849542
(Z)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68787307
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-pyrazol-1-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 59598255
(E)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24992513
N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-thiophen-3-yl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 74381751

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-2-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The IUPAC name of 3-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-2-(methanesulfonamido)phenyl]methyl]prop-2-enamide (CID 150155276) is 3-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-2-(methanesulfonamido)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for 3-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-2-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The canonical SMILES for 3-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-2-(methanesulfonamido)phenyl]methyl]prop-2-enamide is C#Cc1cc(F)cc(CNC(=O)C=Cc2ccc(C(F)(F)F)nc2CC)c1NS(C)(=O)=O.
What is the InChIKey of 3-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-2-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The InChIKey is FGCGNAKXJSWTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O3S/c1-4-13-10-16(22)11-15(20(13)28-32(3,30)31)12-26-19(29)9-7-14-6-8-18(21(23,24)25)27-17(14)5-2/h1,6-11,28H,5,12H2,2-3H3,(H,26,29).
What are the key properties of 3-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-2-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
3-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-2-(methanesulfonamido)phenyl]methyl]prop-2-enamide has a molecular weight of 469.46 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-ethynyl-5-fluoro-2-(methanesulfonamido)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 150155276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).