2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(3,7-dimethylcycloocta-1,3,7-trien-1-yl)pyridazin-3-imine

C24H23F3N6 — CID 123848923

IUPAC2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(3,7-dimethylcycloocta-1,3,7-trien-1-yl)pyridazin-3-imine
SMILES[H]/N=C(/n1nc(C2=CC(C)=CCCC(C)=C2)cc/c1=N\[H])C(F)(F)c1cc2cn(C)nc2cc1F
InChIInChI=1S/C24H23F3N6/c1-14-5-4-6-15(2)10-16(9-14)20-7-8-22(28)33(31-20)23(29)24(26,27)18-11-17-13-32(3)30-21(17)12-19(18)25/h5,7-13,28-29H,4,6H2,1-3H3/b14-5?,15-10?,16-9?,28-22+,29-23+
InChIKeyURLOKKMWDTVFGT-IAJGDPMQSA-N
MW452.48 g/mol
LogP5.08
Rot. Bonds3

About 2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(3,7-dimethylcycloocta-1,3,7-trien-1-yl)pyridazin-3-imine

2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(3,7-dimethylcycloocta-1,3,7-trien-1-yl)pyridazin-3-imine (PubChem CID 123848923) has the molecular formula C24H23F3N6 and a molecular weight of 452.48 g/mol. Its IUPAC name is 2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(3,7-dimethylcycloocta-1,3,7-trien-1-yl)pyridazin-3-imine.

Molecular Properties

Compound Name2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(3,7-dimethylcycloocta-1,3,7-trien-1-yl)pyridazin-3-imine
PubChem CID123848923
Molecular FormulaC24H23F3N6
Molecular Weight452.48 g/mol
Exact Mass452.19
IUPAC Name2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(3,7-dimethylcycloocta-1,3,7-trien-1-yl)pyridazin-3-imine
SMILES[H]/N=C(/n1nc(C2=CC(C)=CCCC(C)=C2)cc/c1=N\[H])C(F)(F)c1cc2cn(C)nc2cc1F
InChIInChI=1S/C24H23F3N6/c1-14-5-4-6-15(2)10-16(9-14)20-7-8-22(28)33(31-20)23(29)24(26,27)18-11-17-13-32(3)30-21(17)12-19(18)25/h5,7-13,28-29H,4,6H2,1-3H3/b14-5?,15-10?,16-9?,28-22+,29-23+
InChIKeyURLOKKMWDTVFGT-IAJGDPMQSA-N
XLogP5.08
TPSA83.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(3,7-dimethylcycloocta-1,3,7-trien-1-yl)pyridazin-3-imine?
The IUPAC name of 2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(3,7-dimethylcycloocta-1,3,7-trien-1-yl)pyridazin-3-imine (CID 123848923) is 2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(3,7-dimethylcycloocta-1,3,7-trien-1-yl)pyridazin-3-imine.
What is the SMILES notation for 2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(3,7-dimethylcycloocta-1,3,7-trien-1-yl)pyridazin-3-imine?
The canonical SMILES for 2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(3,7-dimethylcycloocta-1,3,7-trien-1-yl)pyridazin-3-imine is [H]/N=C(/n1nc(C2=CC(C)=CCCC(C)=C2)cc/c1=N\[H])C(F)(F)c1cc2cn(C)nc2cc1F.
What is the InChIKey of 2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(3,7-dimethylcycloocta-1,3,7-trien-1-yl)pyridazin-3-imine?
The InChIKey is URLOKKMWDTVFGT-IAJGDPMQSA-N. The full InChI is InChI=1S/C24H23F3N6/c1-14-5-4-6-15(2)10-16(9-14)20-7-8-22(28)33(31-20)23(29)24(26,27)18-11-17-13-32(3)30-21(17)12-19(18)25/h5,7-13,28-29H,4,6H2,1-3H3/b14-5?,15-10?,16-9?,28-22+,29-23+.
What are the key properties of 2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(3,7-dimethylcycloocta-1,3,7-trien-1-yl)pyridazin-3-imine?
2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(3,7-dimethylcycloocta-1,3,7-trien-1-yl)pyridazin-3-imine has a molecular weight of 452.48 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(3,7-dimethylcycloocta-1,3,7-trien-1-yl)pyridazin-3-imine is sourced from PubChem (CID 123848923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).