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

C18H12F4N6O — CID 68642185

IUPAC2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-4-amine
SMILESNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1C(F)(F)F
InChIInChI=1S/C18H12F4N6O/c19-12-4-2-1-3-10(12)9-28-15(13-5-6-29-27-13)7-14(26-28)17-24-8-11(16(23)25-17)18(20,21)22/h1-8H,9H2,(H2,23,24,25)
InChIKeyLYTBOZWEJGDVRI-UHFFFAOYSA-N
MW404.33 g/mol
LogP3.78
Rot. Bonds4

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

2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 68642185) has the molecular formula C18H12F4N6O and a molecular weight of 404.33 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-4-amine
PubChem CID68642185
Molecular FormulaC18H12F4N6O
Molecular Weight404.33 g/mol
Exact Mass404.10
IUPAC Name2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-4-amine
SMILESNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1C(F)(F)F
InChIInChI=1S/C18H12F4N6O/c19-12-4-2-1-3-10(12)9-28-15(13-5-6-29-27-13)7-14(26-28)17-24-8-11(16(23)25-17)18(20,21)22/h1-8H,9H2,(H2,23,24,25)
InChIKeyLYTBOZWEJGDVRI-UHFFFAOYSA-N
XLogP3.78
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-4-amine (CID 68642185) is 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-4-amine is Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1C(F)(F)F.
What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is LYTBOZWEJGDVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N6O/c19-12-4-2-1-3-10(12)9-28-15(13-5-6-29-27-13)7-14(26-28)17-24-8-11(16(23)25-17)18(20,21)22/h1-8H,9H2,(H2,23,24,25).
What are the key properties of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-4-amine?
2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 404.33 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 68642185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).