2-phenyl-2-[[(2S)-1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl]amino]ethanol

C29H26F5N7O2 — CID 118970793

About 2-phenyl-2-[[(2S)-1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl]amino]ethanol

2-phenyl-2-[[(2S)-1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl]amino]ethanol (PubChem CID 118970793) has the molecular formula C29H26F5N7O2 and a molecular weight of 599.56 g/mol. Its IUPAC name is 2-phenyl-2-[[(2S)-1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl]amino]ethanol.

Molecular Properties

• Compound Name: 2-phenyl-2-[[(2S)-1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl]amino]ethanol
• PubChem CID: 118970793
• Molecular Formula: C29H26F5N7O2
• Molecular Weight: 599.56 g/mol
• Exact Mass: 599.21
• IUPAC Name: 2-phenyl-2-[[(2S)-1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl]amino]ethanol
• SMILES: C[C@@](CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(NC(CO)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C29H26F5N7O2/c1-28(29(32,33)34,38-24(16-42)18-7-3-2-4-8-18)17-36-26-21(31)14-35-27(37-26)23-13-25(22-11-12-43-40-22)41(39-23)15-19-9-5-6-10-20(19)30/h2-14,24,38,42H,15-17H2,1H3,(H,35,36,37)/t24?,28-/m0/s1
• InChIKey: QFLIYILBGVSOMI-AZKKKJBWSA-N
• XLogP: 5.38
• TPSA: 113.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.56
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[[(2S)-1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl]amino]ethanol?

The IUPAC name of 2-phenyl-2-[[(2S)-1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl]amino]ethanol (CID 118970793) is 2-phenyl-2-[[(2S)-1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl]amino]ethanol.

What is the SMILES notation for 2-phenyl-2-[[(2S)-1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl]amino]ethanol?

The canonical SMILES for 2-phenyl-2-[[(2S)-1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl]amino]ethanol is C[C@@](CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(NC(CO)c1ccccc1)C(F)(F)F.

What is the InChIKey of 2-phenyl-2-[[(2S)-1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl]amino]ethanol?

The InChIKey is QFLIYILBGVSOMI-AZKKKJBWSA-N. The full InChI is InChI=1S/C29H26F5N7O2/c1-28(29(32,33)34,38-24(16-42)18-7-3-2-4-8-18)17-36-26-21(31)14-35-27(37-26)23-13-25(22-11-12-43-40-22)41(39-23)15-19-9-5-6-10-20(19)30/h2-14,24,38,42H,15-17H2,1H3,(H,35,36,37)/t24?,28-/m0/s1.

What are the key properties of 2-phenyl-2-[[(2S)-1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl]amino]ethanol?

2-phenyl-2-[[(2S)-1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl]amino]ethanol has a molecular weight of 599.56 g/mol, XLogP of 5.38, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-2-[[(2S)-1,1,1-trifluoro-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-yl]amino]ethanol is sourced from PubChem (CID 118970793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).