methyl 3-[1-[5-(2,6-difluoroanilino)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate

C21H16F5N5O3 — CID 90011485

IUPACmethyl 3-[1-[5-(2,6-difluoroanilino)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(C)CC(c2cc(C(F)(F)F)n(-c3ccc(Nc4c(F)cccc4F)cn3)n2)=NO1
InChIInChI=1S/C21H16F5N5O3/c1-20(19(32)33-2)9-15(30-34-20)14-8-16(21(24,25)26)31(29-14)17-7-6-11(10-27-17)28-18-12(22)4-3-5-13(18)23/h3-8,10,28H,9H2,1-2H3
InChIKeyOBAHXKSUUUSNPW-UHFFFAOYSA-N
MW481.38 g/mol
LogP4.36
Rot. Bonds5

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

methyl 3-[1-[5-(2,6-difluoroanilino)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 90011485) has the molecular formula C21H16F5N5O3 and a molecular weight of 481.38 g/mol. Its IUPAC name is methyl 3-[1-[5-(2,6-difluoroanilino)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-[5-(2,6-difluoroanilino)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate
PubChem CID90011485
Molecular FormulaC21H16F5N5O3
Molecular Weight481.38 g/mol
Exact Mass481.12
IUPAC Namemethyl 3-[1-[5-(2,6-difluoroanilino)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(C)CC(c2cc(C(F)(F)F)n(-c3ccc(Nc4c(F)cccc4F)cn3)n2)=NO1
InChIInChI=1S/C21H16F5N5O3/c1-20(19(32)33-2)9-15(30-34-20)14-8-16(21(24,25)26)31(29-14)17-7-6-11(10-27-17)28-18-12(22)4-3-5-13(18)23/h3-8,10,28H,9H2,1-2H3
InChIKeyOBAHXKSUUUSNPW-UHFFFAOYSA-N
XLogP4.36
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3-fluorophenyl)-N-(6-pyrazol-1-yl-3-pyridinyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45883267
methyl 3-[1-[5-[(2,6-difluorophenyl)methylamino]pyridin-2-yl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 72201782
methyl 3-[1-[5-[(2-chloro-6-fluorophenyl)methylamino]pyridin-2-yl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 72201783
N-[6-[3-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-yl]-2,6-difluorobenzamide
CID 72201919
[3-[1-[5-[(2,6-difluorophenyl)methylamino]pyridin-2-yl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazol-5-yl]methanol
CID 72202358
Methyl 3-(1-(5-(2,6-difluorobenzamido)pyridin-2-yl)-5-(trifluoromethyl)-1H-pyrazol-3-yl)-5-methyl-4,5-dihydroisoxazole-5-carboxylate
CID 72202359
2,6-difluoro-N-[6-[3-[5-(hydroxymethyl)-5-methyl-4H-1,2-oxazol-3-yl]-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-yl]benzamide
CID 72202503
3-[1-[5-[(2,6-difluorobenzoyl)amino]pyridin-2-yl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide
CID 72202504
methyl 3-[1-(5-bromopyridin-2-yl)-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 90011251
3-[1-[5-(2,6-difluoroanilino)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxamide
CID 90011507
N-[(2,6-difluorophenyl)methyl]-6-[3-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine
CID 118029794
[3-[1-[5-[(2,6-difluorophenyl)methylamino]-2-pyridinyl]-4-iodo-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazol-5-yl]methanol
CID 129050423

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[5-(2,6-difluoroanilino)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-[1-[5-(2,6-difluoroanilino)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate (CID 90011485) is methyl 3-[1-[5-(2,6-difluoroanilino)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-[1-[5-(2,6-difluoroanilino)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-[1-[5-(2,6-difluoroanilino)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate is COC(=O)C1(C)CC(c2cc(C(F)(F)F)n(-c3ccc(Nc4c(F)cccc4F)cn3)n2)=NO1.
What is the InChIKey of methyl 3-[1-[5-(2,6-difluoroanilino)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is OBAHXKSUUUSNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N5O3/c1-20(19(32)33-2)9-15(30-34-20)14-8-16(21(24,25)26)31(29-14)17-7-6-11(10-27-17)28-18-12(22)4-3-5-13(18)23/h3-8,10,28H,9H2,1-2H3.
What are the key properties of methyl 3-[1-[5-(2,6-difluoroanilino)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
methyl 3-[1-[5-(2,6-difluoroanilino)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 481.38 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[5-(2,6-difluoroanilino)-2-pyridinyl]-5-(trifluoromethyl)pyrazol-3-yl]-5-methyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 90011485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).