6-(2-cyclopropyl-1,3-dimethyl-2,3-dihydropyridin-1-ium-5-yl)-2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]pyridazin-3-imine

C24H25F3N7+ — CID 123537006

IUPAC6-(2-cyclopropyl-1,3-dimethyl-2,3-dihydropyridin-1-ium-5-yl)-2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]pyridazin-3-imine
SMILES[H]/N=C(/n1nc(C2=CC(C)C(C3CC3)[N+](C)=C2)cc/c1=N\[H])C(F)(F)c1cc2cn(C)nc2cc1F
InChIInChI=1S/C24H25F3N7/c1-13-8-15(11-32(2)22(13)14-4-5-14)19-6-7-21(28)34(31-19)23(29)24(26,27)17-9-16-12-33(3)30-20(16)10-18(17)25/h6-14,22,28-29H,4-5H2,1-3H3/q+1/b28-21+,29-23+
InChIKeyXFVLAADKGZRGJP-RCXPEZBOSA-N
MW468.51 g/mol
LogP3.53
Rot. Bonds4

About 6-(2-cyclopropyl-1,3-dimethyl-2,3-dihydropyridin-1-ium-5-yl)-2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]pyridazin-3-imine

6-(2-cyclopropyl-1,3-dimethyl-2,3-dihydropyridin-1-ium-5-yl)-2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]pyridazin-3-imine (PubChem CID 123537006) has the molecular formula C24H25F3N7+ and a molecular weight of 468.51 g/mol. Its IUPAC name is 6-(2-cyclopropyl-1,3-dimethyl-2,3-dihydropyridin-1-ium-5-yl)-2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]pyridazin-3-imine.

Molecular Properties

Compound Name6-(2-cyclopropyl-1,3-dimethyl-2,3-dihydropyridin-1-ium-5-yl)-2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]pyridazin-3-imine
PubChem CID123537006
Molecular FormulaC24H25F3N7+
Molecular Weight468.51 g/mol
Exact Mass468.21
IUPAC Name6-(2-cyclopropyl-1,3-dimethyl-2,3-dihydropyridin-1-ium-5-yl)-2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]pyridazin-3-imine
SMILES[H]/N=C(/n1nc(C2=CC(C)C(C3CC3)[N+](C)=C2)cc/c1=N\[H])C(F)(F)c1cc2cn(C)nc2cc1F
InChIInChI=1S/C24H25F3N7/c1-13-8-15(11-32(2)22(13)14-4-5-14)19-6-7-21(28)34(31-19)23(29)24(26,27)17-9-16-12-33(3)30-20(16)10-18(17)25/h6-14,22,28-29H,4-5H2,1-3H3/q+1/b28-21+,29-23+
InChIKeyXFVLAADKGZRGJP-RCXPEZBOSA-N
XLogP3.53
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.53
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclopropyl-1,3-dimethyl-2,3-dihydropyridin-1-ium-5-yl)-2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]pyridazin-3-imine?
The IUPAC name of 6-(2-cyclopropyl-1,3-dimethyl-2,3-dihydropyridin-1-ium-5-yl)-2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]pyridazin-3-imine (CID 123537006) is 6-(2-cyclopropyl-1,3-dimethyl-2,3-dihydropyridin-1-ium-5-yl)-2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]pyridazin-3-imine.
What is the SMILES notation for 6-(2-cyclopropyl-1,3-dimethyl-2,3-dihydropyridin-1-ium-5-yl)-2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]pyridazin-3-imine?
The canonical SMILES for 6-(2-cyclopropyl-1,3-dimethyl-2,3-dihydropyridin-1-ium-5-yl)-2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]pyridazin-3-imine is [H]/N=C(/n1nc(C2=CC(C)C(C3CC3)[N+](C)=C2)cc/c1=N\[H])C(F)(F)c1cc2cn(C)nc2cc1F.
What is the InChIKey of 6-(2-cyclopropyl-1,3-dimethyl-2,3-dihydropyridin-1-ium-5-yl)-2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]pyridazin-3-imine?
The InChIKey is XFVLAADKGZRGJP-RCXPEZBOSA-N. The full InChI is InChI=1S/C24H25F3N7/c1-13-8-15(11-32(2)22(13)14-4-5-14)19-6-7-21(28)34(31-19)23(29)24(26,27)17-9-16-12-33(3)30-20(16)10-18(17)25/h6-14,22,28-29H,4-5H2,1-3H3/q+1/b28-21+,29-23+.
What are the key properties of 6-(2-cyclopropyl-1,3-dimethyl-2,3-dihydropyridin-1-ium-5-yl)-2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]pyridazin-3-imine?
6-(2-cyclopropyl-1,3-dimethyl-2,3-dihydropyridin-1-ium-5-yl)-2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]pyridazin-3-imine has a molecular weight of 468.51 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclopropyl-1,3-dimethyl-2,3-dihydropyridin-1-ium-5-yl)-2-[2,2-difluoro-2-(6-fluoro-2-methylindazol-5-yl)ethanimidoyl]pyridazin-3-imine is sourced from PubChem (CID 123537006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).