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

C21H16FN5O — CID 155557616

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzonitrile
SMILESCCn1cnc2c(-c3ccc(F)c(-c4ccc(C#N)cc4OC)c3)cnnc21
InChIInChI=1S/C21H16FN5O/c1-3-27-12-24-20-17(11-25-26-21(20)27)14-5-7-18(22)16(9-14)15-6-4-13(10-23)8-19(15)28-2/h4-9,11-12H,3H2,1-2H3
InChIKeyXIHZZPNLWXOATO-UHFFFAOYSA-N
MW373.39 g/mol
LogP4.20
Rot. Bonds4

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

4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzonitrile (PubChem CID 155557616) has the molecular formula C21H16FN5O and a molecular weight of 373.39 g/mol. Its IUPAC name is 4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzonitrile
PubChem CID155557616
Molecular FormulaC21H16FN5O
Molecular Weight373.39 g/mol
Exact Mass373.13
IUPAC Name4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzonitrile
SMILESCCn1cnc2c(-c3ccc(F)c(-c4ccc(C#N)cc4OC)c3)cnnc21
InChIInChI=1S/C21H16FN5O/c1-3-27-12-24-20-17(11-25-26-21(20)27)14-5-7-18(22)16(9-14)15-6-4-13(10-23)8-19(15)28-2/h4-9,11-12H,3H2,1-2H3
InChIKeyXIHZZPNLWXOATO-UHFFFAOYSA-N
XLogP4.20
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzonitrile?
The IUPAC name of 4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzonitrile (CID 155557616) is 4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzonitrile?
The canonical SMILES for 4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzonitrile is CCn1cnc2c(-c3ccc(F)c(-c4ccc(C#N)cc4OC)c3)cnnc21.
What is the InChIKey of 4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzonitrile?
The InChIKey is XIHZZPNLWXOATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O/c1-3-27-12-24-20-17(11-25-26-21(20)27)14-5-7-18(22)16(9-14)15-6-4-13(10-23)8-19(15)28-2/h4-9,11-12H,3H2,1-2H3.
What are the key properties of 4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzonitrile?
4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzonitrile has a molecular weight of 373.39 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-3-methoxybenzonitrile is sourced from PubChem (CID 155557616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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