3-[1-[5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide

C22H16F5N5O3 — CID 159210140

IUPAC3-[1-[5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide
SMILESCC1(C(N)=O)CC(c2cc(C(F)(F)F)n(-c3ccc(CC(=O)c4c(F)cccc4F)cn3)n2)=NO1
InChIInChI=1S/C22H16F5N5O3/c1-21(20(28)34)9-15(31-35-21)14-8-17(22(25,26)27)32(30-14)18-6-5-11(10-29-18)7-16(33)19-12(23)3-2-4-13(19)24/h2-6,8,10H,7,9H2,1H3,(H2,28,34)
InChIKeyXRKNOZXDOUJQQF-UHFFFAOYSA-N
MW493.39 g/mol
LogP3.36
Rot. Bonds6

About 3-[1-[5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide

3-[1-[5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide (PubChem CID 159210140) has the molecular formula C22H16F5N5O3 and a molecular weight of 493.39 g/mol. Its IUPAC name is 3-[1-[5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[1-[5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide
PubChem CID159210140
Molecular FormulaC22H16F5N5O3
Molecular Weight493.39 g/mol
Exact Mass493.12
IUPAC Name3-[1-[5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide
SMILESCC1(C(N)=O)CC(c2cc(C(F)(F)F)n(-c3ccc(CC(=O)c4c(F)cccc4F)cn3)n2)=NO1
InChIInChI=1S/C22H16F5N5O3/c1-21(20(28)34)9-15(31-35-21)14-8-17(22(25,26)27)32(30-14)18-6-5-11(10-29-18)7-16(33)19-12(23)3-2-4-13(19)24/h2-6,8,10H,7,9H2,1H3,(H2,28,34)
InChIKeyXRKNOZXDOUJQQF-UHFFFAOYSA-N
XLogP3.36
TPSA112.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-(4-Fluorophenyl)-1-pyridin-2-ylpyrazol-3-yl]benzamide
CID 45267753
3-Fluoro-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzamide
CID 122185330
4-(4-fluorophenyl)-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-4-oxobutanamide
CID 45167783
N-(4-acetylphenyl)-2-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetamide
CID 45904945
4-[[2-[3,5-Dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]acetyl]amino]benzamide
CID 45904974
2-[2-(3-fluorophenyl)ethylamino]-6-(1-methylpyrazol-4-yl)-N-[(2-oxopyrrolidin-3-yl)methyl]pyridine-3-carboxamide
CID 57542570
5-fluoro-2-[2-(3-fluorophenyl)ethylamino]-N-[(2R)-2-methyl-3-oxobutyl]-6-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 57542783
1-[(4-Fluorophenyl)methyl]-3-[4-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-2-pyridinyl]imidazolidin-2-one
CID 58247792
2-fluoro-N-[3-fluoro-5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyridin-2-yl]benzamide
CID 58486876
2,6-difluoro-N-[5-(1-methyl-3-phenylpyrazol-5-yl)-2-pyridinyl]benzamide
CID 58486942
2,6-difluoro-N-[3-fluoro-5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]pyridin-2-yl]benzamide
CID 58487089
N-[5-[3-(2,6-difluorophenyl)-1-methylpyrazol-5-yl]-2-pyridinyl]-2,6-difluorobenzamide
CID 58487298

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[1-[5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide (CID 159210140) is 3-[1-[5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[1-[5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[1-[5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide is CC1(C(N)=O)CC(c2cc(C(F)(F)F)n(-c3ccc(CC(=O)c4c(F)cccc4F)cn3)n2)=NO1.
What is the InChIKey of 3-[1-[5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide?
The InChIKey is XRKNOZXDOUJQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F5N5O3/c1-21(20(28)34)9-15(31-35-21)14-8-17(22(25,26)27)32(30-14)18-6-5-11(10-29-18)7-16(33)19-12(23)3-2-4-13(19)24/h2-6,8,10H,7,9H2,1H3,(H2,28,34).
What are the key properties of 3-[1-[5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide?
3-[1-[5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide has a molecular weight of 493.39 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 159210140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).