2-[2-fluoro-4-[2-[(3-isocyano-1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

C25H19F4N7O2 — CID 161384740

About 2-[2-fluoro-4-[2-[(3-isocyano-1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide

2-[2-fluoro-4-[2-[(3-isocyano-1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (PubChem CID 161384740) has the molecular formula C25H19F4N7O2 and a molecular weight of 525.47 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-[(3-isocyano-1-methylpyrazol-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-[(3-isocyano-1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
• PubChem CID: 161384740
• Molecular Formula: C25H19F4N7O2
• Molecular Weight: 525.47 g/mol
• Exact Mass: 525.15
• IUPAC Name: 2-[2-fluoro-4-[2-[(3-isocyano-1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide
• SMILES: [C-]#[N+]c1nn(C)cc1Cc1ncc(-c2ccc(CC(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c(F)c2)cn1
• InChI: InChI=1S/C25H19F4N7O2/c1-30-23-16(13-36(2)34-23)8-20-31-11-17(12-32-20)14-3-4-15(18(26)7-14)9-22(37)33-21-10-19(38-35-21)24(5-6-24)25(27,28)29/h3-4,7,10-13H,5-6,8-9H2,2H3,(H,33,35,37)
• InChIKey: FXDWLMWZJFUMPR-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 103.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.47
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-[(3-isocyano-1-methylpyrazol-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-[(3-isocyano-1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide (CID 161384740) is 2-[2-fluoro-4-[2-[(3-isocyano-1-methylpyrazol-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-[(3-isocyano-1-methylpyrazol-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-[(3-isocyano-1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is [C-]#[N+]c1nn(C)cc1Cc1ncc(-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-[(3-isocyano-1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide?

The InChIKey is FXDWLMWZJFUMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N7O2/c1-30-23-16(13-36(2)34-23)8-20-31-11-17(12-32-20)14-3-4-15(18(26)7-14)9-22(37)33-21-10-19(38-35-21)24(5-6-24)25(27,28)29/h3-4,7,10-13H,5-6,8-9H2,2H3,(H,33,35,37).

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

2-[2-fluoro-4-[2-[(3-isocyano-1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide has a molecular weight of 525.47 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[2-[(3-isocyano-1-methylpyrazol-4-yl)methyl]pyrimidin-5-yl]phenyl]-N-[5-[1-(trifluoromethyl)cyclopropyl]-1,2-oxazol-3-yl]acetamide is sourced from PubChem (CID 161384740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).