2-[2-fluoro-4-[2-[[1-(1-hydroxy-2-methylpropan-2-yl)-3-methoxypyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

C27H27F4N7O4 — CID 126504957

About 2-[2-fluoro-4-[2-[[1-(1-hydroxy-2-methylpropan-2-yl)-3-methoxypyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

2-[2-fluoro-4-[2-[[1-(1-hydroxy-2-methylpropan-2-yl)-3-methoxypyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (PubChem CID 126504957) has the molecular formula C27H27F4N7O4 and a molecular weight of 589.55 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-[[1-(1-hydroxy-2-methylpropan-2-yl)-3-methoxypyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[2-[[1-(1-hydroxy-2-methylpropan-2-yl)-3-methoxypyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
• PubChem CID: 126504957
• Molecular Formula: C27H27F4N7O4
• Molecular Weight: 589.55 g/mol
• Exact Mass: 589.21
• IUPAC Name: 2-[2-fluoro-4-[2-[[1-(1-hydroxy-2-methylpropan-2-yl)-3-methoxypyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
• SMILES: COc1nn(C(C)(C)CO)cc1Nc1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1
• InChI: InChI=1S/C27H27F4N7O4/c1-25(2,14-39)38-13-19(23(36-38)41-3)34-24-32-11-17(12-33-24)15-4-5-16(18(28)8-15)9-22(40)35-21-10-20(42-37-21)26(6-7-26)27(29,30)31/h4-5,8,10-13,39H,6-7,9,14H2,1-3H3,(H,32,33,34)(H,35,37,40)
• InChIKey: LQUDEXUGJQURQP-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 140.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.55
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-[[1-(1-hydroxy-2-methylpropan-2-yl)-3-methoxypyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The IUPAC name of 2-[2-fluoro-4-[2-[[1-(1-hydroxy-2-methylpropan-2-yl)-3-methoxypyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (CID 126504957) is 2-[2-fluoro-4-[2-[[1-(1-hydroxy-2-methylpropan-2-yl)-3-methoxypyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.

What is the SMILES notation for 2-[2-fluoro-4-[2-[[1-(1-hydroxy-2-methylpropan-2-yl)-3-methoxypyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The canonical SMILES for 2-[2-fluoro-4-[2-[[1-(1-hydroxy-2-methylpropan-2-yl)-3-methoxypyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is COc1nn(C(C)(C)CO)cc1Nc1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1.

What is the InChIKey of 2-[2-fluoro-4-[2-[[1-(1-hydroxy-2-methylpropan-2-yl)-3-methoxypyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The InChIKey is LQUDEXUGJQURQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F4N7O4/c1-25(2,14-39)38-13-19(23(36-38)41-3)34-24-32-11-17(12-33-24)15-4-5-16(18(28)8-15)9-22(40)35-21-10-20(42-37-21)26(6-7-26)27(29,30)31/h4-5,8,10-13,39H,6-7,9,14H2,1-3H3,(H,32,33,34)(H,35,37,40).

What are the key properties of 2-[2-fluoro-4-[2-[[1-(1-hydroxy-2-methylpropan-2-yl)-3-methoxypyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

2-[2-fluoro-4-[2-[[1-(1-hydroxy-2-methylpropan-2-yl)-3-methoxypyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide has a molecular weight of 589.55 g/mol, XLogP of 4.72, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[2-[[1-(1-hydroxy-2-methylpropan-2-yl)-3-methoxypyrazol-4-yl]amino]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is sourced from PubChem (CID 126504957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).