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

C21H17F5N6O2 — CID 160716854

About 3-[[2-[1-[(4-deuterio-2-fluorophenyl)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-[(4-deuterio-2-fluorophenyl)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 160716854) has the molecular formula C21H17F5N6O2 and a molecular weight of 481.40 g/mol. Its IUPAC name is 3-[[2-[1-[(4-deuterio-2-fluorophenyl)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-[(4-deuterio-2-fluorophenyl)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: 160716854
• Molecular Formula: C21H17F5N6O2
• Molecular Weight: 481.40 g/mol
• Exact Mass: 481.14
• IUPAC Name: 3-[[2-[1-[(4-deuterio-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol
• SMILES: [2H]c1ccc(Cn2nc(-c3ncc(F)c(NCC(C)(O)C(F)(F)F)n3)cc2-c2ccon2)c(F)c1
• InChI: InChI=1S/C21H17F5N6O2/c1-20(33,21(24,25)26)11-28-18-14(23)9-27-19(29-18)16-8-17(15-6-7-34-31-15)32(30-16)10-12-4-2-3-5-13(12)22/h2-9,33H,10-11H2,1H3,(H,27,28,29)/i3D
• InChIKey: LOJMEGWLJSIQOY-WFVSFCRTSA-N
• XLogP: 4.05
• TPSA: 101.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.40
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-[(4-deuterio-2-fluorophenyl)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-[(4-deuterio-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol (CID 160716854) is 3-[[2-[1-[(4-deuterio-2-fluorophenyl)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-[(4-deuterio-2-fluorophenyl)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-[(4-deuterio-2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-fluoropyrimidin-4-yl]amino]-1,1,1-trifluoro-2-methylpropan-2-ol is [2H]c1ccc(Cn2nc(-c3ncc(F)c(NCC(C)(O)C(F)(F)F)n3)cc2-c2ccon2)c(F)c1.

What is the InChIKey of 3-[[2-[1-[(4-deuterio-2-fluorophenyl)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 LOJMEGWLJSIQOY-WFVSFCRTSA-N. The full InChI is InChI=1S/C21H17F5N6O2/c1-20(33,21(24,25)26)11-28-18-14(23)9-27-19(29-18)16-8-17(15-6-7-34-31-15)32(30-16)10-12-4-2-3-5-13(12)22/h2-9,33H,10-11H2,1H3,(H,27,28,29)/i3D.

What are the key properties of 3-[[2-[1-[(4-deuterio-2-fluorophenyl)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-[(4-deuterio-2-fluorophenyl)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 481.40 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[1-[(4-deuterio-2-fluorophenyl)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 160716854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).