3-[4-fluoro-3-[6-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide

C23H17F4N7O2 — CID 135315061

IUPAC3-[4-fluoro-3-[6-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide
SMILESCC1=C(C(N)=O)OC(C)N1c1ccc(F)c(-c2nc3ncc(-c4ncccc4C(F)(F)F)cn3n2)c1
InChIInChI=1S/C23H17F4N7O2/c1-11-19(20(28)35)36-12(2)34(11)14-5-6-17(24)15(8-14)21-31-22-30-9-13(10-33(22)32-21)18-16(23(25,26)27)4-3-7-29-18/h3-10,12H,1-2H3,(H2,28,35)
InChIKeyXYANMFALENBBPL-UHFFFAOYSA-N
MW499.43 g/mol
LogP3.91
Rot. Bonds4

About 3-[4-fluoro-3-[6-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide

3-[4-fluoro-3-[6-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide (PubChem CID 135315061) has the molecular formula C23H17F4N7O2 and a molecular weight of 499.43 g/mol. Its IUPAC name is 3-[4-fluoro-3-[6-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[4-fluoro-3-[6-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide
PubChem CID135315061
Molecular FormulaC23H17F4N7O2
Molecular Weight499.43 g/mol
Exact Mass499.14
IUPAC Name3-[4-fluoro-3-[6-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide
SMILESCC1=C(C(N)=O)OC(C)N1c1ccc(F)c(-c2nc3ncc(-c4ncccc4C(F)(F)F)cn3n2)c1
InChIInChI=1S/C23H17F4N7O2/c1-11-19(20(28)35)36-12(2)34(11)14-5-6-17(24)15(8-14)21-31-22-30-9-13(10-33(22)32-21)18-16(23(25,26)27)4-3-7-29-18/h3-10,12H,1-2H3,(H2,28,35)
InChIKeyXYANMFALENBBPL-UHFFFAOYSA-N
XLogP3.91
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-[6-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide?
The IUPAC name of 3-[4-fluoro-3-[6-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide (CID 135315061) is 3-[4-fluoro-3-[6-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide.
What is the SMILES notation for 3-[4-fluoro-3-[6-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide?
The canonical SMILES for 3-[4-fluoro-3-[6-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide is CC1=C(C(N)=O)OC(C)N1c1ccc(F)c(-c2nc3ncc(-c4ncccc4C(F)(F)F)cn3n2)c1.
What is the InChIKey of 3-[4-fluoro-3-[6-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide?
The InChIKey is XYANMFALENBBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N7O2/c1-11-19(20(28)35)36-12(2)34(11)14-5-6-17(24)15(8-14)21-31-22-30-9-13(10-33(22)32-21)18-16(23(25,26)27)4-3-7-29-18/h3-10,12H,1-2H3,(H2,28,35).
What are the key properties of 3-[4-fluoro-3-[6-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide?
3-[4-fluoro-3-[6-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide has a molecular weight of 499.43 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-[6-[3-(trifluoromethyl)-2-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-2H-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 135315061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).