[1-(3-chloro-2-pyridinyl)-5-[[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl] azetidine-1-carboperoxoate

C24H19ClF3N7O5 — CID 176624788

About [1-(3-chloro-2-pyridinyl)-5-[[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl] azetidine-1-carboperoxoate

[1-(3-chloro-2-pyridinyl)-5-[[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl] azetidine-1-carboperoxoate (PubChem CID 176624788) has the molecular formula C24H19ClF3N7O5 and a molecular weight of 577.91 g/mol. Its IUPAC name is [1-(3-chloro-2-pyridinyl)-5-[[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl] azetidine-1-carboperoxoate.

Molecular Properties

• Compound Name: [1-(3-chloro-2-pyridinyl)-5-[[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl] azetidine-1-carboperoxoate
• PubChem CID: 176624788
• Molecular Formula: C24H19ClF3N7O5
• Molecular Weight: 577.91 g/mol
• Exact Mass: 577.11
• IUPAC Name: [1-(3-chloro-2-pyridinyl)-5-[[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl] azetidine-1-carboperoxoate
• SMILES: Cc1cc(C#N)cc(C(=O)NCC(F)(F)F)c1NC(=O)c1cc(OOC(=O)N2CCC2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C24H19ClF3N7O5/c1-13-8-14(11-29)9-15(21(36)31-12-24(26,27)28)19(13)32-22(37)17-10-18(39-40-23(38)34-6-3-7-34)33-35(17)20-16(25)4-2-5-30-20/h2,4-5,8-10H,3,6-7,12H2,1H3,(H,31,36)(H,32,37)
• InChIKey: MDVHHPOUKOFFEV-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 151.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.91
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-2-pyridinyl)-5-[[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl] azetidine-1-carboperoxoate?

The IUPAC name of [1-(3-chloro-2-pyridinyl)-5-[[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl] azetidine-1-carboperoxoate (CID 176624788) is [1-(3-chloro-2-pyridinyl)-5-[[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl] azetidine-1-carboperoxoate.

What is the SMILES notation for [1-(3-chloro-2-pyridinyl)-5-[[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl] azetidine-1-carboperoxoate?

The canonical SMILES for [1-(3-chloro-2-pyridinyl)-5-[[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl] azetidine-1-carboperoxoate is Cc1cc(C#N)cc(C(=O)NCC(F)(F)F)c1NC(=O)c1cc(OOC(=O)N2CCC2)nn1-c1ncccc1Cl.

What is the InChIKey of [1-(3-chloro-2-pyridinyl)-5-[[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl] azetidine-1-carboperoxoate?

The InChIKey is MDVHHPOUKOFFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N7O5/c1-13-8-14(11-29)9-15(21(36)31-12-24(26,27)28)19(13)32-22(37)17-10-18(39-40-23(38)34-6-3-7-34)33-35(17)20-16(25)4-2-5-30-20/h2,4-5,8-10H,3,6-7,12H2,1H3,(H,31,36)(H,32,37).

What are the key properties of [1-(3-chloro-2-pyridinyl)-5-[[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl] azetidine-1-carboperoxoate?

[1-(3-chloro-2-pyridinyl)-5-[[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl] azetidine-1-carboperoxoate has a molecular weight of 577.91 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-chloro-2-pyridinyl)-5-[[4-cyano-2-methyl-6-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]pyrazol-3-yl] azetidine-1-carboperoxoate is sourced from PubChem (CID 176624788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).