3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxy-2-(trifluoromethyl)propanamide

C21H13F7N6O3 — CID 90445967

About 3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxy-2-(trifluoromethyl)propanamide

3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxy-2-(trifluoromethyl)propanamide (PubChem CID 90445967) has the molecular formula C21H13F7N6O3 and a molecular weight of 530.36 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxy-2-(trifluoromethyl)propanamide.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxy-2-(trifluoromethyl)propanamide
• PubChem CID: 90445967
• Molecular Formula: C21H13F7N6O3
• Molecular Weight: 530.36 g/mol
• Exact Mass: 530.09
• IUPAC Name: 3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxy-2-(trifluoromethyl)propanamide
• SMILES: O=C(Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1)C(O)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C21H13F7N6O3/c22-12-4-2-1-3-11(12)10-34-15(13-6-8-37-33-13)9-14(32-34)17-29-7-5-16(30-17)31-18(35)19(36,20(23,24)25)21(26,27)28/h1-9,36H,10H2,(H,29,30,31,35)
• InChIKey: KYDONFLVTPSYOS-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 118.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.36
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxy-2-(trifluoromethyl)propanamide?

The IUPAC name of 3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxy-2-(trifluoromethyl)propanamide (CID 90445967) is 3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxy-2-(trifluoromethyl)propanamide.

What is the SMILES notation for 3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxy-2-(trifluoromethyl)propanamide?

The canonical SMILES for 3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxy-2-(trifluoromethyl)propanamide is O=C(Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1)C(O)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxy-2-(trifluoromethyl)propanamide?

The InChIKey is KYDONFLVTPSYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F7N6O3/c22-12-4-2-1-3-11(12)10-34-15(13-6-8-37-33-13)9-14(32-34)17-29-7-5-16(30-17)31-18(35)19(36,20(23,24)25)21(26,27)28/h1-9,36H,10H2,(H,29,30,31,35).

What are the key properties of 3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxy-2-(trifluoromethyl)propanamide?

3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxy-2-(trifluoromethyl)propanamide has a molecular weight of 530.36 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxy-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 90445967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).