2-[2-fluoro-4-[2-[[5-methyl-1-(2-prop-1-en-2-yloxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

C29H28F4N6O3 — CID 159452123

About 2-[2-fluoro-4-[2-[[5-methyl-1-(2-prop-1-en-2-yloxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

2-[2-fluoro-4-[2-[[5-methyl-1-(2-prop-1-en-2-yloxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (PubChem CID 159452123) has the molecular formula C29H28F4N6O3 and a molecular weight of 584.57 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-[[5-methyl-1-(2-prop-1-en-2-yloxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[2-[[5-methyl-1-(2-prop-1-en-2-yloxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
• PubChem CID: 159452123
• Molecular Formula: C29H28F4N6O3
• Molecular Weight: 584.57 g/mol
• Exact Mass: 584.22
• IUPAC Name: 2-[2-fluoro-4-[2-[[5-methyl-1-(2-prop-1-en-2-yloxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
• SMILES: C=C(C)OCCn1ncc(Cc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)cn2)c1C
• InChI: InChI=1S/C29H28F4N6O3/c1-17(2)41-9-8-39-18(3)21(16-36-39)11-25-34-14-22(15-35-25)19-4-5-20(23(30)10-19)12-27(40)37-26-13-24(42-38-26)28(6-7-28)29(31,32)33/h4-5,10,13-16H,1,6-9,11-12H2,2-3H3,(H,37,38,40)
• InChIKey: ZQTRXIBBXZMTSL-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 107.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.57
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-[[5-methyl-1-(2-prop-1-en-2-yloxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The IUPAC name of 2-[2-fluoro-4-[2-[[5-methyl-1-(2-prop-1-en-2-yloxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (CID 159452123) is 2-[2-fluoro-4-[2-[[5-methyl-1-(2-prop-1-en-2-yloxyethyl)pyrazol-4-yl]methyl]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-[[5-methyl-1-(2-prop-1-en-2-yloxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The canonical SMILES for 2-[2-fluoro-4-[2-[[5-methyl-1-(2-prop-1-en-2-yloxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is C=C(C)OCCn1ncc(Cc2ncc(-c3ccc(CC(=O)Nc4cc(C5(C(F)(F)F)CC5)on4)c(F)c3)cn2)c1C.

What is the InChIKey of 2-[2-fluoro-4-[2-[[5-methyl-1-(2-prop-1-en-2-yloxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The InChIKey is ZQTRXIBBXZMTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N6O3/c1-17(2)41-9-8-39-18(3)21(16-36-39)11-25-34-14-22(15-35-25)19-4-5-20(23(30)10-19)12-27(40)37-26-13-24(42-38-26)28(6-7-28)29(31,32)33/h4-5,10,13-16H,1,6-9,11-12H2,2-3H3,(H,37,38,40).

What are the key properties of 2-[2-fluoro-4-[2-[[5-methyl-1-(2-prop-1-en-2-yloxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

2-[2-fluoro-4-[2-[[5-methyl-1-(2-prop-1-en-2-yloxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide has a molecular weight of 584.57 g/mol, XLogP of 5.69, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[2-[[5-methyl-1-(2-prop-1-en-2-yloxyethyl)pyrazol-4-yl]methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is sourced from PubChem (CID 159452123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).