5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrimidin-4-amine

C21H13F5N8O2 — CID 86267728

IUPAC5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrimidin-4-amine
SMILESFc1ccccc1Cn1nc(-c2ncc(F)c(NCc3nnc(C(F)(F)F)o3)n2)cc1-c1ccon1
InChIInChI=1S/C21H13F5N8O2/c22-12-4-2-1-3-11(12)10-34-16(14-5-6-35-33-14)7-15(32-34)19-27-8-13(23)18(29-19)28-9-17-30-31-20(36-17)21(24,25)26/h1-8H,9-10H2,(H,27,28,29)
InChIKeyWFBGSVBGFXCUQC-UHFFFAOYSA-N
MW504.38 g/mol
LogP4.34
Rot. Bonds7

About 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrimidin-4-amine

5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrimidin-4-amine (PubChem CID 86267728) has the molecular formula C21H13F5N8O2 and a molecular weight of 504.38 g/mol. Its IUPAC name is 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrimidin-4-amine
PubChem CID86267728
Molecular FormulaC21H13F5N8O2
Molecular Weight504.38 g/mol
Exact Mass504.11
IUPAC Name5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrimidin-4-amine
SMILESFc1ccccc1Cn1nc(-c2ncc(F)c(NCc3nnc(C(F)(F)F)o3)n2)cc1-c1ccon1
InChIInChI=1S/C21H13F5N8O2/c22-12-4-2-1-3-11(12)10-34-16(14-5-6-35-33-14)7-15(32-34)19-27-8-13(23)18(29-19)28-9-17-30-31-20(36-17)21(24,25)26/h1-8H,9-10H2,(H,27,28,29)
InChIKeyWFBGSVBGFXCUQC-UHFFFAOYSA-N
XLogP4.34
TPSA120.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.38
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrimidin-4-amine?
The IUPAC name of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrimidin-4-amine (CID 86267728) is 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrimidin-4-amine is Fc1ccccc1Cn1nc(-c2ncc(F)c(NCc3nnc(C(F)(F)F)o3)n2)cc1-c1ccon1.
What is the InChIKey of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrimidin-4-amine?
The InChIKey is WFBGSVBGFXCUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F5N8O2/c22-12-4-2-1-3-11(12)10-34-16(14-5-6-35-33-14)7-15(32-34)19-27-8-13(23)18(29-19)28-9-17-30-31-20(36-17)21(24,25)26/h1-8H,9-10H2,(H,27,28,29).
What are the key properties of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrimidin-4-amine?
5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrimidin-4-amine has a molecular weight of 504.38 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 86267728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).