5-[1-[C-[(E)-2-amino-1-(difluoromethoxy)-3,3,4,4,4-pentafluorobut-1-enyl]-N-methylcarbonimidoyl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide

C21H16ClF7N6O2 — CID 162779403

About 5-[1-[C-[(E)-2-amino-1-(difluoromethoxy)-3,3,4,4,4-pentafluorobut-1-enyl]-N-methylcarbonimidoyl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide

5-[1-[C-[(E)-2-amino-1-(difluoromethoxy)-3,3,4,4,4-pentafluorobut-1-enyl]-N-methylcarbonimidoyl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide (PubChem CID 162779403) has the molecular formula C21H16ClF7N6O2 and a molecular weight of 552.84 g/mol. Its IUPAC name is 5-[1-[C-[(E)-2-amino-1-(difluoromethoxy)-3,3,4,4,4-pentafluorobut-1-enyl]-N-methylcarbonimidoyl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide.

Molecular Properties

• Compound Name: 5-[1-[C-[(E)-2-amino-1-(difluoromethoxy)-3,3,4,4,4-pentafluorobut-1-enyl]-N-methylcarbonimidoyl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide
• PubChem CID: 162779403
• Molecular Formula: C21H16ClF7N6O2
• Molecular Weight: 552.84 g/mol
• Exact Mass: 552.09
• IUPAC Name: 5-[1-[C-[(E)-2-amino-1-(difluoromethoxy)-3,3,4,4,4-pentafluorobut-1-enyl]-N-methylcarbonimidoyl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide
• SMILES: C/N=C(C(/OC(F)F)=C(\N)C(F)(F)C(F)(F)F)\n1cc(-c2ccc(Cl)c(C(=O)NC3(C#N)CC3)c2)cn1
• InChI: InChI=1S/C21H16ClF7N6O2/c1-32-16(14(37-18(23)24)15(31)20(25,26)21(27,28)29)35-8-11(7-33-35)10-2-3-13(22)12(6-10)17(36)34-19(9-30)4-5-19/h2-3,6-8,18H,4-5,31H2,1H3,(H,34,36)/b15-14+,32-16-
• InChIKey: WVGHXYLYSDXHDE-IRQRQIEESA-N
• XLogP: 4.47
• TPSA: 118.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.84
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[C-[(E)-2-amino-1-(difluoromethoxy)-3,3,4,4,4-pentafluorobut-1-enyl]-N-methylcarbonimidoyl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide?

The IUPAC name of 5-[1-[C-[(E)-2-amino-1-(difluoromethoxy)-3,3,4,4,4-pentafluorobut-1-enyl]-N-methylcarbonimidoyl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide (CID 162779403) is 5-[1-[C-[(E)-2-amino-1-(difluoromethoxy)-3,3,4,4,4-pentafluorobut-1-enyl]-N-methylcarbonimidoyl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide.

What is the SMILES notation for 5-[1-[C-[(E)-2-amino-1-(difluoromethoxy)-3,3,4,4,4-pentafluorobut-1-enyl]-N-methylcarbonimidoyl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide?

The canonical SMILES for 5-[1-[C-[(E)-2-amino-1-(difluoromethoxy)-3,3,4,4,4-pentafluorobut-1-enyl]-N-methylcarbonimidoyl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide is C/N=C(C(/OC(F)F)=C(\N)C(F)(F)C(F)(F)F)\n1cc(-c2ccc(Cl)c(C(=O)NC3(C#N)CC3)c2)cn1.

What is the InChIKey of 5-[1-[C-[(E)-2-amino-1-(difluoromethoxy)-3,3,4,4,4-pentafluorobut-1-enyl]-N-methylcarbonimidoyl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide?

The InChIKey is WVGHXYLYSDXHDE-IRQRQIEESA-N. The full InChI is InChI=1S/C21H16ClF7N6O2/c1-32-16(14(37-18(23)24)15(31)20(25,26)21(27,28)29)35-8-11(7-33-35)10-2-3-13(22)12(6-10)17(36)34-19(9-30)4-5-19/h2-3,6-8,18H,4-5,31H2,1H3,(H,34,36)/b15-14+,32-16-.

What are the key properties of 5-[1-[C-[(E)-2-amino-1-(difluoromethoxy)-3,3,4,4,4-pentafluorobut-1-enyl]-N-methylcarbonimidoyl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide?

5-[1-[C-[(E)-2-amino-1-(difluoromethoxy)-3,3,4,4,4-pentafluorobut-1-enyl]-N-methylcarbonimidoyl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide has a molecular weight of 552.84 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[C-[(E)-2-amino-1-(difluoromethoxy)-3,3,4,4,4-pentafluorobut-1-enyl]-N-methylcarbonimidoyl]pyrazol-4-yl]-2-chloro-N-(1-cyanocyclopropyl)benzamide is sourced from PubChem (CID 162779403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).