3-[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol

C21H16F6N6O2 — CID 118697559

About 3-[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol

3-[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol (PubChem CID 118697559) has the molecular formula C21H16F6N6O2 and a molecular weight of 498.39 g/mol. Its IUPAC name is 3-[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 3-[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol
• PubChem CID: 118697559
• Molecular Formula: C21H16F6N6O2
• Molecular Weight: 498.39 g/mol
• Exact Mass: 498.12
• IUPAC Name: 3-[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol
• SMILES: CC(O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3cccc(F)c3F)n2)ncc1F)C(F)(F)F
• InChI: InChI=1S/C21H16F6N6O2/c1-20(34,21(25,26)27)10-29-18-13(23)8-28-19(30-18)15-7-16(14-5-6-35-32-14)33(31-15)9-11-3-2-4-12(22)17(11)24/h2-8,34H,9-10H2,1H3,(H,28,29,30)
• InChIKey: VZSBIXNFROEDGD-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 101.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.39
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol?

The IUPAC name of 3-[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol (CID 118697559) is 3-[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol.

What is the SMILES notation for 3-[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol?

The canonical SMILES for 3-[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol is CC(O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3cccc(F)c3F)n2)ncc1F)C(F)(F)F.

What is the InChIKey of 3-[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol?

The InChIKey is VZSBIXNFROEDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N6O2/c1-20(34,21(25,26)27)10-29-18-13(23)8-28-19(30-18)15-7-16(14-5-6-35-32-14)33(31-15)9-11-3-2-4-12(22)17(11)24/h2-8,34H,9-10H2,1H3,(H,28,29,30).

What are the key properties of 3-[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol?

3-[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol has a molecular weight of 498.39 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[1-[(2,3-difluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol is sourced from PubChem (CID 118697559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).