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

C19H13F5N6O — CID 90445852

IUPAC5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESFc1ccccc1Cn1nc(-c2ncc(F)c(NCC(F)(F)F)n2)cc1-c1ccon1
InChIInChI=1S/C19H13F5N6O/c20-12-4-2-1-3-11(12)9-30-16(14-5-6-31-29-14)7-15(28-30)18-25-8-13(21)17(27-18)26-10-19(22,23)24/h1-8H,9-10H2,(H,25,26,27)
InChIKeyQEKRHOJYFJJJGJ-UHFFFAOYSA-N
MW436.34 g/mol
LogP4.30
Rot. Bonds6

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

5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (PubChem CID 90445852) has the molecular formula C19H13F5N6O and a molecular weight of 436.34 g/mol. Its IUPAC name is 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
PubChem CID90445852
Molecular FormulaC19H13F5N6O
Molecular Weight436.34 g/mol
Exact Mass436.11
IUPAC Name5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESFc1ccccc1Cn1nc(-c2ncc(F)c(NCC(F)(F)F)n2)cc1-c1ccon1
InChIInChI=1S/C19H13F5N6O/c20-12-4-2-1-3-11(12)9-30-16(14-5-6-31-29-14)7-15(28-30)18-25-8-13(21)17(27-18)26-10-19(22,23)24/h1-8H,9-10H2,(H,25,26,27)
InChIKeyQEKRHOJYFJJJGJ-UHFFFAOYSA-N
XLogP4.30
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The IUPAC name of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (CID 90445852) is 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is Fc1ccccc1Cn1nc(-c2ncc(F)c(NCC(F)(F)F)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-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The InChIKey is QEKRHOJYFJJJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F5N6O/c20-12-4-2-1-3-11(12)9-30-16(14-5-6-31-29-14)7-15(28-30)18-25-8-13(21)17(27-18)26-10-19(22,23)24/h1-8H,9-10H2,(H,25,26,27).
What are the key properties of 5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine has a molecular weight of 436.34 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(2,2,2-trifluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 90445852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).