5-[1-amino-3-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]iminoprop-1-en-2-yl]-2-cyano-N-(1-cyanocyclopropyl)pyridine-3-carboxamide

C21H15F7N8O2 — CID 162621226

About 5-[1-amino-3-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]iminoprop-1-en-2-yl]-2-cyano-N-(1-cyanocyclopropyl)pyridine-3-carboxamide

5-[1-amino-3-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]iminoprop-1-en-2-yl]-2-cyano-N-(1-cyanocyclopropyl)pyridine-3-carboxamide (PubChem CID 162621226) has the molecular formula C21H15F7N8O2 and a molecular weight of 544.39 g/mol. Its IUPAC name is 5-[1-amino-3-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]iminoprop-1-en-2-yl]-2-cyano-N-(1-cyanocyclopropyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[1-amino-3-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]iminoprop-1-en-2-yl]-2-cyano-N-(1-cyanocyclopropyl)pyridine-3-carboxamide
• PubChem CID: 162621226
• Molecular Formula: C21H15F7N8O2
• Molecular Weight: 544.39 g/mol
• Exact Mass: 544.12
• IUPAC Name: 5-[1-amino-3-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]iminoprop-1-en-2-yl]-2-cyano-N-(1-cyanocyclopropyl)pyridine-3-carboxamide
• SMILES: Cn1nc(C(F)(F)C(F)(F)F)c(OC(F)F)c1N=CC(=CN)c1cnc(C#N)c(C(=O)NC2(C#N)CC2)c1
• InChI: InChI=1S/C21H15F7N8O2/c1-36-16(14(38-18(22)23)15(35-36)20(24,25)21(26,27)28)33-8-11(5-29)10-4-12(13(6-30)32-7-10)17(37)34-19(9-31)2-3-19/h4-5,7-8,18H,2-3,29H2,1H3,(H,34,37)
• InChIKey: AJPSSCXSFKYKEV-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 155.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.39
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-amino-3-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]iminoprop-1-en-2-yl]-2-cyano-N-(1-cyanocyclopropyl)pyridine-3-carboxamide?

The IUPAC name of 5-[1-amino-3-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]iminoprop-1-en-2-yl]-2-cyano-N-(1-cyanocyclopropyl)pyridine-3-carboxamide (CID 162621226) is 5-[1-amino-3-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]iminoprop-1-en-2-yl]-2-cyano-N-(1-cyanocyclopropyl)pyridine-3-carboxamide.

What is the SMILES notation for 5-[1-amino-3-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]iminoprop-1-en-2-yl]-2-cyano-N-(1-cyanocyclopropyl)pyridine-3-carboxamide?

The canonical SMILES for 5-[1-amino-3-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]iminoprop-1-en-2-yl]-2-cyano-N-(1-cyanocyclopropyl)pyridine-3-carboxamide is Cn1nc(C(F)(F)C(F)(F)F)c(OC(F)F)c1N=CC(=CN)c1cnc(C#N)c(C(=O)NC2(C#N)CC2)c1.

What is the InChIKey of 5-[1-amino-3-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]iminoprop-1-en-2-yl]-2-cyano-N-(1-cyanocyclopropyl)pyridine-3-carboxamide?

The InChIKey is AJPSSCXSFKYKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F7N8O2/c1-36-16(14(38-18(22)23)15(35-36)20(24,25)21(26,27)28)33-8-11(5-29)10-4-12(13(6-30)32-7-10)17(37)34-19(9-31)2-3-19/h4-5,7-8,18H,2-3,29H2,1H3,(H,34,37).

What are the key properties of 5-[1-amino-3-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]iminoprop-1-en-2-yl]-2-cyano-N-(1-cyanocyclopropyl)pyridine-3-carboxamide?

5-[1-amino-3-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]iminoprop-1-en-2-yl]-2-cyano-N-(1-cyanocyclopropyl)pyridine-3-carboxamide has a molecular weight of 544.39 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-amino-3-[4-(difluoromethoxy)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]iminoprop-1-en-2-yl]-2-cyano-N-(1-cyanocyclopropyl)pyridine-3-carboxamide is sourced from PubChem (CID 162621226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).