1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol;3,3,3-trifluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide

C42H37F6N13O5 — CID 158784103

About 1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol;3,3,3-trifluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide

1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol;3,3,3-trifluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide (PubChem CID 158784103) has the molecular formula C42H37F6N13O5 and a molecular weight of 917.83 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]amino]-2-methylpropan-2-ol;3,3,3-trifluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: 1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol;3,3,3-trifluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide
• PubChem CID: 158784103
• Molecular Formula: C42H37F6N13O5
• Molecular Weight: 917.83 g/mol
• Exact Mass: 917.29
• IUPAC Name: 1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol;3,3,3-trifluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide
• SMILES: CC(C)(O)CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.NC(=O)C(O)(CNc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1)C(F)(F)F
• InChI: InChI=1S/C21H17F4N7O3.C21H20F2N6O2/c22-13-4-2-1-3-12(13)10-32-16(14-6-8-35-31-14)9-15(30-32)18-27-7-5-17(29-18)28-11-20(34,19(26)33)21(23,24)25;1-21(2,30)12-25-19-15(23)10-24-20(26-19)17-9-18(16-7-8-31-28-16)29(27-17)11-13-5-3-4-6-14(13)22/h1-9,34H,10-11H2,(H2,26,33)(H,27,28,29);3-10,30H,11-12H2,1-2H3,(H,24,25,26)
• InChIKey: IRLLSKKUZVTTMK-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 246.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.83
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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]amino]-2-methylpropan-2-ol;3,3,3-trifluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide?

The IUPAC name of 1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol;3,3,3-trifluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide (CID 158784103) is 1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol;3,3,3-trifluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide.

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]amino]-2-methylpropan-2-ol;3,3,3-trifluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide?

The canonical SMILES for 1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol;3,3,3-trifluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide is CC(C)(O)CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.NC(=O)C(O)(CNc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1)C(F)(F)F.

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]amino]-2-methylpropan-2-ol;3,3,3-trifluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide?

The InChIKey is IRLLSKKUZVTTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N7O3.C21H20F2N6O2/c22-13-4-2-1-3-12(13)10-32-16(14-6-8-35-31-14)9-15(30-32)18-27-7-5-17(29-18)28-11-20(34,19(26)33)21(23,24)25;1-21(2,30)12-25-19-15(23)10-24-20(26-19)17-9-18(16-7-8-31-28-16)29(27-17)11-13-5-3-4-6-14(13)22/h1-9,34H,10-11H2,(H2,26,33)(H,27,28,29);3-10,30H,11-12H2,1-2H3,(H,24,25,26).

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]amino]-2-methylpropan-2-ol;3,3,3-trifluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide?

1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-methylpropan-2-ol;3,3,3-trifluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide has a molecular weight of 917.83 g/mol, XLogP of 5.88, 15 rotatable bonds, 5 hydrogen bond donors, and 17 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]amino]-2-methylpropan-2-ol;3,3,3-trifluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide is sourced from PubChem (CID 158784103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).