2-[3-methyl-4-[[5-[4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]methyl]pyrazol-1-yl]ethyl acetate

C28H27F3N6O4 — CID 147097136

About 2-[3-methyl-4-[[5-[4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]methyl]pyrazol-1-yl]ethyl acetate

2-[3-methyl-4-[[5-[4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]methyl]pyrazol-1-yl]ethyl acetate (PubChem CID 147097136) has the molecular formula C28H27F3N6O4 and a molecular weight of 568.56 g/mol. Its IUPAC name is 2-[3-methyl-4-[[5-[4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]methyl]pyrazol-1-yl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[3-methyl-4-[[5-[4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]methyl]pyrazol-1-yl]ethyl acetate
• PubChem CID: 147097136
• Molecular Formula: C28H27F3N6O4
• Molecular Weight: 568.56 g/mol
• Exact Mass: 568.20
• IUPAC Name: 2-[3-methyl-4-[[5-[4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]methyl]pyrazol-1-yl]ethyl acetate
• SMILES: CC(=O)OCCn1cc(Cc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)cc3)cn2)c(C)n1
• InChI: InChI=1S/C28H27F3N6O4/c1-17-21(16-37(35-17)9-10-40-18(2)38)12-24-32-14-22(15-33-24)20-5-3-19(4-6-20)11-26(39)34-25-13-23(41-36-25)27(7-8-27)28(29,30)31/h3-6,13-16H,7-12H2,1-2H3,(H,34,36,39)
• InChIKey: BJYHDSMXJSQBMV-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 125.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.56
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-[[5-[4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]methyl]pyrazol-1-yl]ethyl acetate?

The IUPAC name of 2-[3-methyl-4-[[5-[4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]methyl]pyrazol-1-yl]ethyl acetate (CID 147097136) is 2-[3-methyl-4-[[5-[4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]methyl]pyrazol-1-yl]ethyl acetate.

What is the SMILES notation for 2-[3-methyl-4-[[5-[4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]methyl]pyrazol-1-yl]ethyl acetate?

The canonical SMILES for 2-[3-methyl-4-[[5-[4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]methyl]pyrazol-1-yl]ethyl acetate is CC(=O)OCCn1cc(Cc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)cc3)cn2)c(C)n1.

What is the InChIKey of 2-[3-methyl-4-[[5-[4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]methyl]pyrazol-1-yl]ethyl acetate?

The InChIKey is BJYHDSMXJSQBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O4/c1-17-21(16-37(35-17)9-10-40-18(2)38)12-24-32-14-22(15-33-24)20-5-3-19(4-6-20)11-26(39)34-25-13-23(41-36-25)27(7-8-27)28(29,30)31/h3-6,13-16H,7-12H2,1-2H3,(H,34,36,39).

What are the key properties of 2-[3-methyl-4-[[5-[4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]methyl]pyrazol-1-yl]ethyl acetate?

2-[3-methyl-4-[[5-[4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]methyl]pyrazol-1-yl]ethyl acetate has a molecular weight of 568.56 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methyl-4-[[5-[4-[2-oxo-2-[[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]amino]ethyl]phenyl]pyrimidin-2-yl]methyl]pyrazol-1-yl]ethyl acetate is sourced from PubChem (CID 147097136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).