2-(2,6-difluoroanilino)-1-[3-[6-ethoxy-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane

C24H33F5N4O2 — CID 144864599

IUPAC2-(2,6-difluoroanilino)-1-[3-[6-ethoxy-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane
SMILESCC.CC.CCOC1=CC(C(F)(F)F)=C(C2=CC(C(=O)CNc3c(F)cccc3F)NN2C)CN1
InChIInChI=1S/C20H21F5N4O2.2C2H6/c1-3-31-18-7-12(20(23,24)25)11(9-26-18)16-8-15(28-29(16)2)17(30)10-27-19-13(21)5-4-6-14(19)22;2*1-2/h4-8,15,26-28H,3,9-10H2,1-2H3;2*1-2H3
InChIKeyPNGVASKLFYDWMT-UHFFFAOYSA-N
MW504.54 g/mol
LogP5.04
Rot. Bonds7

About 2-(2,6-difluoroanilino)-1-[3-[6-ethoxy-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane

2-(2,6-difluoroanilino)-1-[3-[6-ethoxy-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane (PubChem CID 144864599) has the molecular formula C24H33F5N4O2 and a molecular weight of 504.54 g/mol. Its IUPAC name is 2-(2,6-difluoroanilino)-1-[3-[6-ethoxy-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane.

Molecular Properties

Compound Name2-(2,6-difluoroanilino)-1-[3-[6-ethoxy-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane
PubChem CID144864599
Molecular FormulaC24H33F5N4O2
Molecular Weight504.54 g/mol
Exact Mass504.25
IUPAC Name2-(2,6-difluoroanilino)-1-[3-[6-ethoxy-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane
SMILESCC.CC.CCOC1=CC(C(F)(F)F)=C(C2=CC(C(=O)CNc3c(F)cccc3F)NN2C)CN1
InChIInChI=1S/C20H21F5N4O2.2C2H6/c1-3-31-18-7-12(20(23,24)25)11(9-26-18)16-8-15(28-29(16)2)17(30)10-27-19-13(21)5-4-6-14(19)22;2*1-2/h4-8,15,26-28H,3,9-10H2,1-2H3;2*1-2H3
InChIKeyPNGVASKLFYDWMT-UHFFFAOYSA-N
XLogP5.04
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.54
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(2,6-difluoroanilino)-1-[3-[6-ethoxy-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane with MolForge

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Related Compounds

2-(2,6-difluoroanilino)-1-[3-(6-ethoxy-4-phenylmethoxy-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone
CID 144864554
1-[3-(6-chloro-4-methyl-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]-2-(2,6-difluoroanilino)ethanone;ethane
CID 144864643
2-(2,6-difluoroanilino)-1-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane
CID 144864732
N-(2,6-difluorophenyl)-3-(6-ethoxy-5-fluoro-4-methyl-3-pyridinyl)-2-methyl-1,5-dihydropyrazole-5-carboxamide
CID 123891426
N-(2,6-difluorophenyl)-3-[4-methoxy-6-(trifluoromethyl)-3-pyridinyl]-2-methyl-1,5-dihydropyrazole-5-carboxamide
CID 123715463
N-ethyl-2,6-difluoroaniline
CID 23270171
N-cyclohexyl-2-(2,6-difluoroanilino)-N-ethylacetamide
CID 78822634
N-cyclopentyl-2-(2,6-difluoroanilino)acetamide
CID 28879037
N-(2,6-difluorophenyl)-5-[6-[2-(dimethylamino)-2-oxoethoxy]-4-methyl-1,2-dihydropyridin-3-yl]-1-methylpyrazole-3-carboxamide
CID 144864576
N-(2,6-diethylphenyl)-2-(2,6-difluoroanilino)acetamide
CID 109008077
N-cyclohexyl-2-(2,6-difluoroanilino)acetamide
CID 28879040
N-(2,6-difluorophenyl)-5-(6-ethoxy-2-methyl-3-pyridinyl)-1-methylpyrazolidine-3-carboxamide
CID 123308132

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoroanilino)-1-[3-[6-ethoxy-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane?
The IUPAC name of 2-(2,6-difluoroanilino)-1-[3-[6-ethoxy-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane (CID 144864599) is 2-(2,6-difluoroanilino)-1-[3-[6-ethoxy-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane.
What is the SMILES notation for 2-(2,6-difluoroanilino)-1-[3-[6-ethoxy-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane?
The canonical SMILES for 2-(2,6-difluoroanilino)-1-[3-[6-ethoxy-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane is CC.CC.CCOC1=CC(C(F)(F)F)=C(C2=CC(C(=O)CNc3c(F)cccc3F)NN2C)CN1.
What is the InChIKey of 2-(2,6-difluoroanilino)-1-[3-[6-ethoxy-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane?
The InChIKey is PNGVASKLFYDWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F5N4O2.2C2H6/c1-3-31-18-7-12(20(23,24)25)11(9-26-18)16-8-15(28-29(16)2)17(30)10-27-19-13(21)5-4-6-14(19)22;2*1-2/h4-8,15,26-28H,3,9-10H2,1-2H3;2*1-2H3.
What are the key properties of 2-(2,6-difluoroanilino)-1-[3-[6-ethoxy-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane?
2-(2,6-difluoroanilino)-1-[3-[6-ethoxy-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane has a molecular weight of 504.54 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoroanilino)-1-[3-[6-ethoxy-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl]-2-methyl-1,5-dihydropyrazol-5-yl]ethanone;ethane is sourced from PubChem (CID 144864599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).