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

C21H15F5N6O2 — CID 90445880

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

1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)azetidin-3-ol (PubChem CID 90445880) has the molecular formula C21H15F5N6O2 and a molecular weight of 478.38 g/mol. Its IUPAC name is 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)azetidin-3-ol.

Molecular Properties

• Compound Name: 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)azetidin-3-ol
• PubChem CID: 90445880
• Molecular Formula: C21H15F5N6O2
• Molecular Weight: 478.38 g/mol
• Exact Mass: 478.12
• IUPAC Name: 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)azetidin-3-ol
• SMILES: OC1(C(F)(F)F)CN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)C1
• InChI: InChI=1S/C21H15F5N6O2/c22-13-4-2-1-3-12(13)9-32-17(15-5-6-34-30-15)7-16(29-32)18-27-8-14(23)19(28-18)31-10-20(33,11-31)21(24,25)26/h1-8,33H,9-11H2
• InChIKey: IGULTRXBKCIFQW-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 93.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.38
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)azetidin-3-ol?

The IUPAC name of 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)azetidin-3-ol (CID 90445880) is 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)azetidin-3-ol.

What is the SMILES notation for 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)azetidin-3-ol?

The canonical SMILES for 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)azetidin-3-ol is OC1(C(F)(F)F)CN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)C1.

What is the InChIKey of 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)azetidin-3-ol?

The InChIKey is IGULTRXBKCIFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F5N6O2/c22-13-4-2-1-3-12(13)9-32-17(15-5-6-34-30-15)7-16(29-32)18-27-8-14(23)19(28-18)31-10-20(33,11-31)21(24,25)26/h1-8,33H,9-11H2.

What are the key properties of 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)azetidin-3-ol?

1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)azetidin-3-ol has a molecular weight of 478.38 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3-(trifluoromethyl)azetidin-3-ol is sourced from PubChem (CID 90445880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).