2-[4-[2-[(1-cyclobutyl-3-methoxypyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

C28H26F4N6O3 — CID 159605605

About 2-[4-[2-[(1-cyclobutyl-3-methoxypyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

2-[4-[2-[(1-cyclobutyl-3-methoxypyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (PubChem CID 159605605) has the molecular formula C28H26F4N6O3 and a molecular weight of 570.55 g/mol. Its IUPAC name is 2-[4-[2-[(1-cyclobutyl-3-methoxypyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[(1-cyclobutyl-3-methoxypyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
• PubChem CID: 159605605
• Molecular Formula: C28H26F4N6O3
• Molecular Weight: 570.55 g/mol
• Exact Mass: 570.20
• IUPAC Name: 2-[4-[2-[(1-cyclobutyl-3-methoxypyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
• SMILES: COc1nn(C2CCC2)cc1Cc1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1
• InChI: InChI=1S/C28H26F4N6O3/c1-40-26-18(15-38(36-26)20-3-2-4-20)10-23-33-13-19(14-34-23)16-5-6-17(21(29)9-16)11-25(39)35-24-12-22(41-37-24)27(7-8-27)28(30,31)32/h5-6,9,12-15,20H,2-4,7-8,10-11H2,1H3,(H,35,37,39)
• InChIKey: RZCSATNGPPBENV-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 107.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.55
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(1-cyclobutyl-3-methoxypyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The IUPAC name of 2-[4-[2-[(1-cyclobutyl-3-methoxypyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (CID 159605605) is 2-[4-[2-[(1-cyclobutyl-3-methoxypyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.

What is the SMILES notation for 2-[4-[2-[(1-cyclobutyl-3-methoxypyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The canonical SMILES for 2-[4-[2-[(1-cyclobutyl-3-methoxypyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is COc1nn(C2CCC2)cc1Cc1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1.

What is the InChIKey of 2-[4-[2-[(1-cyclobutyl-3-methoxypyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The InChIKey is RZCSATNGPPBENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N6O3/c1-40-26-18(15-38(36-26)20-3-2-4-20)10-23-33-13-19(14-34-23)16-5-6-17(21(29)9-16)11-25(39)35-24-12-22(41-37-24)27(7-8-27)28(30,31)32/h5-6,9,12-15,20H,2-4,7-8,10-11H2,1H3,(H,35,37,39).

What are the key properties of 2-[4-[2-[(1-cyclobutyl-3-methoxypyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

2-[4-[2-[(1-cyclobutyl-3-methoxypyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide has a molecular weight of 570.55 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(1-cyclobutyl-3-methoxypyrazol-4-yl)methyl]pyrimidin-5-yl]-2-fluorophenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is sourced from PubChem (CID 159605605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).