3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;trihydrochloride

C31H34Cl3FN8 — CID 153495809

IUPAC3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;trihydrochloride
SMILESCc1cn2nc(-c3cc(F)c4cc(C5CCN(CCCn6cnc7ccccc76)CC5)nnc4c3)cc(C)c2n1.Cl.Cl.Cl
InChIInChI=1S/C31H31FN8.3ClH/c1-20-14-28(37-40-18-21(2)34-31(20)40)23-15-25(32)24-17-27(35-36-29(24)16-23)22-8-12-38(13-9-22)10-5-11-39-19-33-26-6-3-4-7-30(26)39;;;/h3-4,6-7,14-19,22H,5,8-13H2,1-2H3;3*1H
InChIKeyWZTJGSLBHVIBPZ-UHFFFAOYSA-N
MW644.03 g/mol
LogP6.98
Rot. Bonds6

About 3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;trihydrochloride

3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;trihydrochloride (PubChem CID 153495809) has the molecular formula C31H34Cl3FN8 and a molecular weight of 644.03 g/mol. Its IUPAC name is 3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;trihydrochloride.

Molecular Properties

Compound Name3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;trihydrochloride
PubChem CID153495809
Molecular FormulaC31H34Cl3FN8
Molecular Weight644.03 g/mol
Exact Mass642.20
IUPAC Name3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;trihydrochloride
SMILESCc1cn2nc(-c3cc(F)c4cc(C5CCN(CCCn6cnc7ccccc76)CC5)nnc4c3)cc(C)c2n1.Cl.Cl.Cl
InChIInChI=1S/C31H31FN8.3ClH/c1-20-14-28(37-40-18-21(2)34-31(20)40)23-15-25(32)24-17-27(35-36-29(24)16-23)22-8-12-38(13-9-22)10-5-11-39-19-33-26-6-3-4-7-30(26)39;;;/h3-4,6-7,14-19,22H,5,8-13H2,1-2H3;3*1H
InChIKeyWZTJGSLBHVIBPZ-UHFFFAOYSA-N
XLogP6.98
TPSA77.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.03
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-3-[1-(2-fluoroethyl)piperidin-4-yl]cinnoline
CID 146585408
7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-3-[1-(3-pyrazol-1-ylpropyl)piperidin-4-yl]cinnoline
CID 146585391
7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-3-[(2S,6S)-1,2,6-trimethylpiperidin-4-yl]cinnoline
CID 146585498
3-[(2S,6S)-2,6-diethyl-1-methylpiperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline
CID 146585528
7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-3-[(2S,6S)-1-(2-fluoroethyl)-2,6-dimethylpiperidin-4-yl]cinnoline
CID 137357742
6-[5-fluoro-3-(1-methylpiperidin-4-yl)cinnolin-7-yl]-2-methylimidazo[1,2-b]pyridazine-8-carbonitrile;trihydrochloride
CID 153495802
3-(1-ethylpiperidin-4-yl)-5-fluoro-7-(2-methylimidazo[1,2-b]pyridazin-6-yl)cinnoline;dihydrochloride
CID 146585439
6-[8-fluoro-2-[1-(3-methoxypropyl)piperidin-4-yl]imidazo[1,2-a]pyridin-6-yl]-2,8-dimethylimidazo[1,2-b]pyridazine
CID 170593597
5-fluoro-7-[2-methyl-8-(3-pyrazol-1-ylpropoxy)imidazo[1,2-b]pyridazin-6-yl]-3-piperidin-4-ylcinnoline
CID 142492339
2-cyclohexyl-6-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-8-fluoroquinoxaline
CID 158932290
[3-[7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnolin-3-yl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamic acid
CID 146585440
7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluoro-3-(1-methylpiperidin-4-yl)-1,2,4-benzotriazine;7-(2,7-dimethylindazol-5-yl)-5-fluoro-3-piperidin-4-ylisoquinoline;dihydrochloride
CID 159964386

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;trihydrochloride?
The IUPAC name of 3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;trihydrochloride (CID 153495809) is 3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;trihydrochloride.
What is the SMILES notation for 3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;trihydrochloride?
The canonical SMILES for 3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;trihydrochloride is Cc1cn2nc(-c3cc(F)c4cc(C5CCN(CCCn6cnc7ccccc76)CC5)nnc4c3)cc(C)c2n1.Cl.Cl.Cl.
What is the InChIKey of 3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;trihydrochloride?
The InChIKey is WZTJGSLBHVIBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN8.3ClH/c1-20-14-28(37-40-18-21(2)34-31(20)40)23-15-25(32)24-17-27(35-36-29(24)16-23)22-8-12-38(13-9-22)10-5-11-39-19-33-26-6-3-4-7-30(26)39;;;/h3-4,6-7,14-19,22H,5,8-13H2,1-2H3;3*1H.
What are the key properties of 3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;trihydrochloride?
3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;trihydrochloride has a molecular weight of 644.03 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-(benzimidazol-1-yl)propyl]piperidin-4-yl]-7-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-5-fluorocinnoline;trihydrochloride is sourced from PubChem (CID 153495809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).