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

C21H16FN5O — CID 155557616

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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Related Compounds

7-ethyl-4-[3-(4-ethyl-2-methoxyphenyl)-4-fluorophenyl]imidazo[4,5-c]pyridazine
CID 175962275
7-ethyl-4-[4-fluoro-3-[2-methoxy-4-[(1S)-1-methylsulfonylethyl]phenyl]phenyl]imidazo[4,5-c]pyridazine
CID 175946639
4-[3-(4-cyclopropylsulfonyl-2-methoxyphenyl)-4-fluorophenyl]-7-ethylimidazo[4,5-c]pyridazine
CID 90218258
5-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-6-methoxy-1,2-benzoxazole
CID 170335103
7-ethyl-4-[4-fluoro-3-(6-methoxy-[1,2,4]triazolo[4,3-a]pyridin-7-yl)phenyl]imidazo[4,5-c]pyridazine
CID 169156282
7-ethyl-4-[3-(1-ethylsulfonyl-6-methoxyindazol-5-yl)-4-fluorophenyl]imidazo[4,5-c]pyridazine
CID 170334649
7-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-8-methoxy-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine
CID 170334727
3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-2-methoxy-1,8-naphthyridine
CID 169156271
4-(3-bromo-4-fluorophenyl)-7-ethylimidazo[4,5-c]pyridazine
CID 86723232
7-ethyl-4-[4-fluoro-3-[4-methoxy-1-(oxetan-3-yl)benzimidazol-5-yl]phenyl]imidazo[4,5-c]pyridazine
CID 175489142
6-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-7-methoxy-3-methyl-1,3-benzoxazol-2-one
CID 170573067
4-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-N-methylbenzenesulfonamide
CID 90218309

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).