2-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[4-(C-ethyl-N-methylcarbonimidoyl)-3,5-difluorophenyl]pyridazin-3-imine

C24H20F5N7 — CID 123325649

IUPAC2-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[4-(C-ethyl-N-methylcarbonimidoyl)-3,5-difluorophenyl]pyridazin-3-imine
SMILES[H]/N=C(/n1nc(-c2cc(F)c(/C(CC)=N/C)c(F)c2)cc/c1=N\[H])C(F)(F)c1ccc2nn(C)cc2c1F
InChIInChI=1S/C24H20F5N7/c1-4-17(32-2)21-15(25)9-12(10-16(21)26)18-7-8-20(30)36(34-18)23(31)24(28,29)14-5-6-19-13(22(14)27)11-35(3)33-19/h5-11,30-31H,4H2,1-3H3/b30-20+,31-23+,32-17+
InChIKeyOVQVZQKMQDDSMA-ISYVXNCCSA-N
MW501.46 g/mol
LogP4.78
Rot. Bonds5

About 2-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[4-(C-ethyl-N-methylcarbonimidoyl)-3,5-difluorophenyl]pyridazin-3-imine

2-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[4-(C-ethyl-N-methylcarbonimidoyl)-3,5-difluorophenyl]pyridazin-3-imine (PubChem CID 123325649) has the molecular formula C24H20F5N7 and a molecular weight of 501.46 g/mol. Its IUPAC name is 2-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[4-(C-ethyl-N-methylcarbonimidoyl)-3,5-difluorophenyl]pyridazin-3-imine.

Molecular Properties

Compound Name2-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[4-(C-ethyl-N-methylcarbonimidoyl)-3,5-difluorophenyl]pyridazin-3-imine
PubChem CID123325649
Molecular FormulaC24H20F5N7
Molecular Weight501.46 g/mol
Exact Mass501.17
IUPAC Name2-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[4-(C-ethyl-N-methylcarbonimidoyl)-3,5-difluorophenyl]pyridazin-3-imine
SMILES[H]/N=C(/n1nc(-c2cc(F)c(/C(CC)=N/C)c(F)c2)cc/c1=N\[H])C(F)(F)c1ccc2nn(C)cc2c1F
InChIInChI=1S/C24H20F5N7/c1-4-17(32-2)21-15(25)9-12(10-16(21)26)18-7-8-20(30)36(34-18)23(31)24(28,29)14-5-6-19-13(22(14)27)11-35(3)33-19/h5-11,30-31H,4H2,1-3H3/b30-20+,31-23+,32-17+
InChIKeyOVQVZQKMQDDSMA-ISYVXNCCSA-N
XLogP4.78
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[4-(C-ethyl-N-methylcarbonimidoyl)-3,5-difluorophenyl]pyridazin-3-imine?
The IUPAC name of 2-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[4-(C-ethyl-N-methylcarbonimidoyl)-3,5-difluorophenyl]pyridazin-3-imine (CID 123325649) is 2-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[4-(C-ethyl-N-methylcarbonimidoyl)-3,5-difluorophenyl]pyridazin-3-imine.
What is the SMILES notation for 2-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[4-(C-ethyl-N-methylcarbonimidoyl)-3,5-difluorophenyl]pyridazin-3-imine?
The canonical SMILES for 2-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[4-(C-ethyl-N-methylcarbonimidoyl)-3,5-difluorophenyl]pyridazin-3-imine is [H]/N=C(/n1nc(-c2cc(F)c(/C(CC)=N/C)c(F)c2)cc/c1=N\[H])C(F)(F)c1ccc2nn(C)cc2c1F.
What is the InChIKey of 2-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[4-(C-ethyl-N-methylcarbonimidoyl)-3,5-difluorophenyl]pyridazin-3-imine?
The InChIKey is OVQVZQKMQDDSMA-ISYVXNCCSA-N. The full InChI is InChI=1S/C24H20F5N7/c1-4-17(32-2)21-15(25)9-12(10-16(21)26)18-7-8-20(30)36(34-18)23(31)24(28,29)14-5-6-19-13(22(14)27)11-35(3)33-19/h5-11,30-31H,4H2,1-3H3/b30-20+,31-23+,32-17+.
What are the key properties of 2-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[4-(C-ethyl-N-methylcarbonimidoyl)-3,5-difluorophenyl]pyridazin-3-imine?
2-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[4-(C-ethyl-N-methylcarbonimidoyl)-3,5-difluorophenyl]pyridazin-3-imine has a molecular weight of 501.46 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-[4-(C-ethyl-N-methylcarbonimidoyl)-3,5-difluorophenyl]pyridazin-3-imine is sourced from PubChem (CID 123325649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).