2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(2-methyl-4-pyridinyl)pyridazin-3-imine

C20H16F3N7 — CID 123939661

IUPAC2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(2-methyl-4-pyridinyl)pyridazin-3-imine
SMILES[H]/N=C(/n1nc(-c2ccnc(C)c2)cc/c1=N\[H])C(F)(F)c1cc2cn(C)nc2cc1F
InChIInChI=1S/C20H16F3N7/c1-11-7-12(5-6-26-11)16-3-4-18(24)30(28-16)19(25)20(22,23)14-8-13-10-29(2)27-17(13)9-15(14)21/h3-10,24-25H,1-2H3/b24-18+,25-19+
InChIKeyHXXIGNXOPHPAJZ-SIHVKLMXSA-N
MW411.39 g/mol
LogP3.38
Rot. Bonds3

About 2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(2-methyl-4-pyridinyl)pyridazin-3-imine

2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(2-methyl-4-pyridinyl)pyridazin-3-imine (PubChem CID 123939661) has the molecular formula C20H16F3N7 and a molecular weight of 411.39 g/mol. Its IUPAC name is 2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(2-methyl-4-pyridinyl)pyridazin-3-imine.

Molecular Properties

Compound Name2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(2-methyl-4-pyridinyl)pyridazin-3-imine
PubChem CID123939661
Molecular FormulaC20H16F3N7
Molecular Weight411.39 g/mol
Exact Mass411.14
IUPAC Name2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(2-methyl-4-pyridinyl)pyridazin-3-imine
SMILES[H]/N=C(/n1nc(-c2ccnc(C)c2)cc/c1=N\[H])C(F)(F)c1cc2cn(C)nc2cc1F
InChIInChI=1S/C20H16F3N7/c1-11-7-12(5-6-26-11)16-3-4-18(24)30(28-16)19(25)20(22,23)14-8-13-10-29(2)27-17(13)9-15(14)21/h3-10,24-25H,1-2H3/b24-18+,25-19+
InChIKeyHXXIGNXOPHPAJZ-SIHVKLMXSA-N
XLogP3.38
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 53.38
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'}

Analyze 2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(2-methyl-4-pyridinyl)pyridazin-3-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(2-methyl-4-pyridinyl)pyridazin-3-imine?
The IUPAC name of 2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(2-methyl-4-pyridinyl)pyridazin-3-imine (CID 123939661) is 2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(2-methyl-4-pyridinyl)pyridazin-3-imine.
What is the SMILES notation for 2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(2-methyl-4-pyridinyl)pyridazin-3-imine?
The canonical SMILES for 2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(2-methyl-4-pyridinyl)pyridazin-3-imine is [H]/N=C(/n1nc(-c2ccnc(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-(2-methyl-4-pyridinyl)pyridazin-3-imine?
The InChIKey is HXXIGNXOPHPAJZ-SIHVKLMXSA-N. The full InChI is InChI=1S/C20H16F3N7/c1-11-7-12(5-6-26-11)16-3-4-18(24)30(28-16)19(25)20(22,23)14-8-13-10-29(2)27-17(13)9-15(14)21/h3-10,24-25H,1-2H3/b24-18+,25-19+.
What are the key properties of 2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(2-methyl-4-pyridinyl)pyridazin-3-imine?
2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(2-methyl-4-pyridinyl)pyridazin-3-imine has a molecular weight of 411.39 g/mol, XLogP of 3.38, 3 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-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-(2-methyl-4-pyridinyl)pyridazin-3-imine is sourced from PubChem (CID 123939661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).