2-[3-chloro-4-[4-cyano-5-[(2-methylpropan-2-yl)oxymethylamino]-1-propan-2-ylpyrazol-3-yl]-2-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide

C28H36ClFN6O3 — CID 167058938

About 2-[3-chloro-4-[4-cyano-5-[(2-methylpropan-2-yl)oxymethylamino]-1-propan-2-ylpyrazol-3-yl]-2-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide

2-[3-chloro-4-[4-cyano-5-[(2-methylpropan-2-yl)oxymethylamino]-1-propan-2-ylpyrazol-3-yl]-2-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide (PubChem CID 167058938) has the molecular formula C28H36ClFN6O3 and a molecular weight of 559.09 g/mol. Its IUPAC name is 2-[3-chloro-4-[4-cyano-5-[(2-methylpropan-2-yl)oxymethylamino]-1-propan-2-ylpyrazol-3-yl]-2-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[4-cyano-5-[(2-methylpropan-2-yl)oxymethylamino]-1-propan-2-ylpyrazol-3-yl]-2-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide
• PubChem CID: 167058938
• Molecular Formula: C28H36ClFN6O3
• Molecular Weight: 559.09 g/mol
• Exact Mass: 558.25
• IUPAC Name: 2-[3-chloro-4-[4-cyano-5-[(2-methylpropan-2-yl)oxymethylamino]-1-propan-2-ylpyrazol-3-yl]-2-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide
• SMILES: CC(C)n1nc(-c2ccc(CC(=O)Nc3cc(CC(C)(C)C)no3)c(F)c2Cl)c(C#N)c1NCOC(C)(C)C
• InChI: InChI=1S/C28H36ClFN6O3/c1-16(2)36-26(32-15-38-28(6,7)8)20(14-31)25(34-36)19-10-9-17(24(30)23(19)29)11-21(37)33-22-12-18(35-39-22)13-27(3,4)5/h9-10,12,16,32H,11,13,15H2,1-8H3,(H,33,37)
• InChIKey: AEZGVSFYSMJUAR-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 118.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.09
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[4-cyano-5-[(2-methylpropan-2-yl)oxymethylamino]-1-propan-2-ylpyrazol-3-yl]-2-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide?

The IUPAC name of 2-[3-chloro-4-[4-cyano-5-[(2-methylpropan-2-yl)oxymethylamino]-1-propan-2-ylpyrazol-3-yl]-2-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide (CID 167058938) is 2-[3-chloro-4-[4-cyano-5-[(2-methylpropan-2-yl)oxymethylamino]-1-propan-2-ylpyrazol-3-yl]-2-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide.

What is the SMILES notation for 2-[3-chloro-4-[4-cyano-5-[(2-methylpropan-2-yl)oxymethylamino]-1-propan-2-ylpyrazol-3-yl]-2-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide?

The canonical SMILES for 2-[3-chloro-4-[4-cyano-5-[(2-methylpropan-2-yl)oxymethylamino]-1-propan-2-ylpyrazol-3-yl]-2-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide is CC(C)n1nc(-c2ccc(CC(=O)Nc3cc(CC(C)(C)C)no3)c(F)c2Cl)c(C#N)c1NCOC(C)(C)C.

What is the InChIKey of 2-[3-chloro-4-[4-cyano-5-[(2-methylpropan-2-yl)oxymethylamino]-1-propan-2-ylpyrazol-3-yl]-2-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide?

The InChIKey is AEZGVSFYSMJUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClFN6O3/c1-16(2)36-26(32-15-38-28(6,7)8)20(14-31)25(34-36)19-10-9-17(24(30)23(19)29)11-21(37)33-22-12-18(35-39-22)13-27(3,4)5/h9-10,12,16,32H,11,13,15H2,1-8H3,(H,33,37).

What are the key properties of 2-[3-chloro-4-[4-cyano-5-[(2-methylpropan-2-yl)oxymethylamino]-1-propan-2-ylpyrazol-3-yl]-2-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide?

2-[3-chloro-4-[4-cyano-5-[(2-methylpropan-2-yl)oxymethylamino]-1-propan-2-ylpyrazol-3-yl]-2-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide has a molecular weight of 559.09 g/mol, XLogP of 6.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[4-cyano-5-[(2-methylpropan-2-yl)oxymethylamino]-1-propan-2-ylpyrazol-3-yl]-2-fluorophenyl]-N-[3-(2,2-dimethylpropyl)-1,2-oxazol-5-yl]acetamide is sourced from PubChem (CID 167058938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).