2-cyano-N-cyclopropyl-5-[1-[C-[1-(difluoromethoxy)-3,3,4,4,4-pentafluoro-2-(methylamino)but-1-enyl]-N-methylcarbonimidoyl]pyrazol-4-yl]-N-methylbenzamide

C23H21F7N6O2 — CID 162606162

IUPAC2-cyano-N-cyclopropyl-5-[1-[C-[1-(difluoromethoxy)-3,3,4,4,4-pentafluoro-2-(methylamino)but-1-enyl]-N-methylcarbonimidoyl]pyrazol-4-yl]-N-methylbenzamide
SMILESC/N=C(/C(OC(F)F)=C(NC)C(F)(F)C(F)(F)F)n1cc(-c2ccc(C#N)c(C(=O)N(C)C3CC3)c2)cn1
InChIInChI=1S/C23H21F7N6O2/c1-32-18(22(26,27)23(28,29)30)17(38-21(24)25)19(33-2)36-11-14(10-34-36)12-4-5-13(9-31)16(8-12)20(37)35(3)15-6-7-15/h4-5,8,10-11,15,21,32H,6-7H2,1-3H3/b18-17?,33-19-
InChIKeyBGNVGIGHEVKLRP-HXGXLMQNSA-N
MW546.45 g/mol
LogP4.40
Rot. Bonds8

About 2-cyano-N-cyclopropyl-5-[1-[C-[1-(difluoromethoxy)-3,3,4,4,4-pentafluoro-2-(methylamino)but-1-enyl]-N-methylcarbonimidoyl]pyrazol-4-yl]-N-methylbenzamide

2-cyano-N-cyclopropyl-5-[1-[C-[1-(difluoromethoxy)-3,3,4,4,4-pentafluoro-2-(methylamino)but-1-enyl]-N-methylcarbonimidoyl]pyrazol-4-yl]-N-methylbenzamide (PubChem CID 162606162) has the molecular formula C23H21F7N6O2 and a molecular weight of 546.45 g/mol. Its IUPAC name is 2-cyano-N-cyclopropyl-5-[1-[C-[1-(difluoromethoxy)-3,3,4,4,4-pentafluoro-2-(methylamino)but-1-enyl]-N-methylcarbonimidoyl]pyrazol-4-yl]-N-methylbenzamide.

Molecular Properties

Compound Name2-cyano-N-cyclopropyl-5-[1-[C-[1-(difluoromethoxy)-3,3,4,4,4-pentafluoro-2-(methylamino)but-1-enyl]-N-methylcarbonimidoyl]pyrazol-4-yl]-N-methylbenzamide
PubChem CID162606162
Molecular FormulaC23H21F7N6O2
Molecular Weight546.45 g/mol
Exact Mass546.16
IUPAC Name2-cyano-N-cyclopropyl-5-[1-[C-[1-(difluoromethoxy)-3,3,4,4,4-pentafluoro-2-(methylamino)but-1-enyl]-N-methylcarbonimidoyl]pyrazol-4-yl]-N-methylbenzamide
SMILESC/N=C(/C(OC(F)F)=C(NC)C(F)(F)C(F)(F)F)n1cc(-c2ccc(C#N)c(C(=O)N(C)C3CC3)c2)cn1
InChIInChI=1S/C23H21F7N6O2/c1-32-18(22(26,27)23(28,29)30)17(38-21(24)25)19(33-2)36-11-14(10-34-36)12-4-5-13(9-31)16(8-12)20(37)35(3)15-6-7-15/h4-5,8,10-11,15,21,32H,6-7H2,1-3H3/b18-17?,33-19-
InChIKeyBGNVGIGHEVKLRP-HXGXLMQNSA-N
XLogP4.40
TPSA95.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.45
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-cyclopropyl-5-[1-[C-[1-(difluoromethoxy)-3,3,4,4,4-pentafluoro-2-(methylamino)but-1-enyl]-N-methylcarbonimidoyl]pyrazol-4-yl]-N-methylbenzamide?
The IUPAC name of 2-cyano-N-cyclopropyl-5-[1-[C-[1-(difluoromethoxy)-3,3,4,4,4-pentafluoro-2-(methylamino)but-1-enyl]-N-methylcarbonimidoyl]pyrazol-4-yl]-N-methylbenzamide (CID 162606162) is 2-cyano-N-cyclopropyl-5-[1-[C-[1-(difluoromethoxy)-3,3,4,4,4-pentafluoro-2-(methylamino)but-1-enyl]-N-methylcarbonimidoyl]pyrazol-4-yl]-N-methylbenzamide.
What is the SMILES notation for 2-cyano-N-cyclopropyl-5-[1-[C-[1-(difluoromethoxy)-3,3,4,4,4-pentafluoro-2-(methylamino)but-1-enyl]-N-methylcarbonimidoyl]pyrazol-4-yl]-N-methylbenzamide?
The canonical SMILES for 2-cyano-N-cyclopropyl-5-[1-[C-[1-(difluoromethoxy)-3,3,4,4,4-pentafluoro-2-(methylamino)but-1-enyl]-N-methylcarbonimidoyl]pyrazol-4-yl]-N-methylbenzamide is C/N=C(/C(OC(F)F)=C(NC)C(F)(F)C(F)(F)F)n1cc(-c2ccc(C#N)c(C(=O)N(C)C3CC3)c2)cn1.
What is the InChIKey of 2-cyano-N-cyclopropyl-5-[1-[C-[1-(difluoromethoxy)-3,3,4,4,4-pentafluoro-2-(methylamino)but-1-enyl]-N-methylcarbonimidoyl]pyrazol-4-yl]-N-methylbenzamide?
The InChIKey is BGNVGIGHEVKLRP-HXGXLMQNSA-N. The full InChI is InChI=1S/C23H21F7N6O2/c1-32-18(22(26,27)23(28,29)30)17(38-21(24)25)19(33-2)36-11-14(10-34-36)12-4-5-13(9-31)16(8-12)20(37)35(3)15-6-7-15/h4-5,8,10-11,15,21,32H,6-7H2,1-3H3/b18-17?,33-19-.
What are the key properties of 2-cyano-N-cyclopropyl-5-[1-[C-[1-(difluoromethoxy)-3,3,4,4,4-pentafluoro-2-(methylamino)but-1-enyl]-N-methylcarbonimidoyl]pyrazol-4-yl]-N-methylbenzamide?
2-cyano-N-cyclopropyl-5-[1-[C-[1-(difluoromethoxy)-3,3,4,4,4-pentafluoro-2-(methylamino)but-1-enyl]-N-methylcarbonimidoyl]pyrazol-4-yl]-N-methylbenzamide has a molecular weight of 546.45 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-cyclopropyl-5-[1-[C-[1-(difluoromethoxy)-3,3,4,4,4-pentafluoro-2-(methylamino)but-1-enyl]-N-methylcarbonimidoyl]pyrazol-4-yl]-N-methylbenzamide is sourced from PubChem (CID 162606162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).