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

C23H22FN5O2 — CID 118582680

IUPAC3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-4-methoxy-N,N-dimethylbenzamide
SMILESCCn1cnc2c(-c3ccc(F)c(-c4cc(C(=O)N(C)C)ccc4OC)c3)cnnc21
InChIInChI=1S/C23H22FN5O2/c1-5-29-13-25-21-18(12-26-27-22(21)29)14-6-8-19(24)16(10-14)17-11-15(23(30)28(2)3)7-9-20(17)31-4/h6-13H,5H2,1-4H3
InChIKeySBXQPTOVVGTNGX-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.03
Rot. Bonds5

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

3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-4-methoxy-N,N-dimethylbenzamide (PubChem CID 118582680) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-4-methoxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-4-methoxy-N,N-dimethylbenzamide
PubChem CID118582680
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-4-methoxy-N,N-dimethylbenzamide
SMILESCCn1cnc2c(-c3ccc(F)c(-c4cc(C(=O)N(C)C)ccc4OC)c3)cnnc21
InChIInChI=1S/C23H22FN5O2/c1-5-29-13-25-21-18(12-26-27-22(21)29)14-6-8-19(24)16(10-14)17-11-15(23(30)28(2)3)7-9-20(17)31-4/h6-13H,5H2,1-4H3
InChIKeySBXQPTOVVGTNGX-UHFFFAOYSA-N
XLogP4.03
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-methoxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-4-methoxy-N,N-dimethylbenzamide (CID 118582680) is 3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-4-methoxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-4-methoxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-4-methoxy-N,N-dimethylbenzamide is CCn1cnc2c(-c3ccc(F)c(-c4cc(C(=O)N(C)C)ccc4OC)c3)cnnc21.
What is the InChIKey of 3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-4-methoxy-N,N-dimethylbenzamide?
The InChIKey is SBXQPTOVVGTNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-5-29-13-25-21-18(12-26-27-22(21)29)14-6-8-19(24)16(10-14)17-11-15(23(30)28(2)3)7-9-20(17)31-4/h6-13H,5H2,1-4H3.
What are the key properties of 3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-4-methoxy-N,N-dimethylbenzamide?
3-[5-(7-ethylimidazo[4,5-c]pyridazin-4-yl)-2-fluorophenyl]-4-methoxy-N,N-dimethylbenzamide has a molecular weight of 419.46 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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-methoxy-N,N-dimethylbenzamide is sourced from PubChem (CID 118582680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).