3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-4-fluoro-N-methylbenzamide

C21H17F2N5O — CID 130200282

IUPAC3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-4-fluoro-N-methylbenzamide
SMILESCCn1cnc2c(-c3ccc(F)c(-c4cc(C(=O)NC)ccc4F)c3)cnnc21
InChIInChI=1S/C21H17F2N5O/c1-3-28-11-25-19-16(10-26-27-20(19)28)12-4-6-17(22)14(8-12)15-9-13(21(29)24-2)5-7-18(15)23/h4-11H,3H2,1-2H3,(H,24,29)
InChIKeyXCXBURJIIGROEA-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.82
Rot. Bonds4

About 3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-4-fluoro-N-methylbenzamide

3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-4-fluoro-N-methylbenzamide (PubChem CID 130200282) has the molecular formula C21H17F2N5O and a molecular weight of 393.40 g/mol. Its IUPAC name is 3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-4-fluoro-N-methylbenzamide
PubChem CID130200282
Molecular FormulaC21H17F2N5O
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-4-fluoro-N-methylbenzamide
SMILESCCn1cnc2c(-c3ccc(F)c(-c4cc(C(=O)NC)ccc4F)c3)cnnc21
InChIInChI=1S/C21H17F2N5O/c1-3-28-11-25-19-16(10-26-27-20(19)28)12-4-6-17(22)14(8-12)15-9-13(21(29)24-2)5-7-18(15)23/h4-11H,3H2,1-2H3,(H,24,29)
InChIKeyXCXBURJIIGROEA-UHFFFAOYSA-N
XLogP3.82
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-4-fluoro-N-methylbenzamide?
The IUPAC name of 3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-4-fluoro-N-methylbenzamide (CID 130200282) is 3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-4-fluoro-N-methylbenzamide.
What is the SMILES notation for 3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-4-fluoro-N-methylbenzamide?
The canonical SMILES for 3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-4-fluoro-N-methylbenzamide is CCn1cnc2c(-c3ccc(F)c(-c4cc(C(=O)NC)ccc4F)c3)cnnc21.
What is the InChIKey of 3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-4-fluoro-N-methylbenzamide?
The InChIKey is XCXBURJIIGROEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O/c1-3-28-11-25-19-16(10-26-27-20(19)28)12-4-6-17(22)14(8-12)15-9-13(21(29)24-2)5-7-18(15)23/h4-11H,3H2,1-2H3,(H,24,29).
What are the key properties of 3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-4-fluoro-N-methylbenzamide?
3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-4-fluoro-N-methylbenzamide has a molecular weight of 393.40 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 130200282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).