3-[2-[7-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-pyridin-2-ylbenzamide

C26H21N5O — CID 172643517

IUPAC3-[2-[7-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-pyridin-2-ylbenzamide
SMILESCc1ccc(C(=O)Nc2ccccn2)cc1C#Cc1cnc2cc(C3=CCCC3)cnn12
InChIInChI=1S/C26H21N5O/c1-18-9-10-21(26(32)30-24-8-4-5-13-27-24)14-20(18)11-12-23-17-28-25-15-22(16-29-31(23)25)19-6-2-3-7-19/h4-6,8-10,13-17H,2-3,7H2,1H3,(H,27,30,32)
InChIKeyILBGHRNRINAYIM-UHFFFAOYSA-N
MW419.49 g/mol
LogP4.65
Rot. Bonds3

About 3-[2-[7-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-pyridin-2-ylbenzamide

3-[2-[7-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-pyridin-2-ylbenzamide (PubChem CID 172643517) has the molecular formula C26H21N5O and a molecular weight of 419.49 g/mol. Its IUPAC name is 3-[2-[7-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name3-[2-[7-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-pyridin-2-ylbenzamide
PubChem CID172643517
Molecular FormulaC26H21N5O
Molecular Weight419.49 g/mol
Exact Mass419.17
IUPAC Name3-[2-[7-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-pyridin-2-ylbenzamide
SMILESCc1ccc(C(=O)Nc2ccccn2)cc1C#Cc1cnc2cc(C3=CCCC3)cnn12
InChIInChI=1S/C26H21N5O/c1-18-9-10-21(26(32)30-24-8-4-5-13-27-24)14-20(18)11-12-23-17-28-25-15-22(16-29-31(23)25)19-6-2-3-7-19/h4-6,8-10,13-17H,2-3,7H2,1H3,(H,27,30,32)
InChIKeyILBGHRNRINAYIM-UHFFFAOYSA-N
XLogP4.65
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl chloride;hydrochloride
CID 139270206
N-[(1S)-3,3-difluoro-1-(4-methylpiperazin-1-yl)-1,2-dihydroinden-5-yl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;hydrochloride
CID 166632463
3-[2-(2,5-dimethylphenyl)ethynyl]-7-methylimidazo[1,2-b]pyridazine
CID 168942855
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 76974343
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[4-(3-oxobutyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 126550921
N-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 58945685
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[3-(trifluoromethyl)-4-[[4-(trifluoromethyl)piperazin-1-yl]methyl]phenyl]benzamide
CID 118494438
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[(4-pentylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 126713284
N-[3-[2-hydroxyethyl(methyl)amino]-5-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 118013022
3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-[4-[[2-(4-methylsulfanylpiperazin-1-yl)ethylamino]methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 154693364
N-[4-[(dipropylamino)methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;ethane
CID 144647366
N-[4-(2-amino-2-iminoethyl)-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
CID 24826821

Frequently Asked Questions

What is the IUPAC name of 3-[2-[7-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-pyridin-2-ylbenzamide?
The IUPAC name of 3-[2-[7-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-pyridin-2-ylbenzamide (CID 172643517) is 3-[2-[7-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 3-[2-[7-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-pyridin-2-ylbenzamide?
The canonical SMILES for 3-[2-[7-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-pyridin-2-ylbenzamide is Cc1ccc(C(=O)Nc2ccccn2)cc1C#Cc1cnc2cc(C3=CCCC3)cnn12.
What is the InChIKey of 3-[2-[7-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-pyridin-2-ylbenzamide?
The InChIKey is ILBGHRNRINAYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O/c1-18-9-10-21(26(32)30-24-8-4-5-13-27-24)14-20(18)11-12-23-17-28-25-15-22(16-29-31(23)25)19-6-2-3-7-19/h4-6,8-10,13-17H,2-3,7H2,1H3,(H,27,30,32).
What are the key properties of 3-[2-[7-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-pyridin-2-ylbenzamide?
3-[2-[7-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-pyridin-2-ylbenzamide has a molecular weight of 419.49 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[7-(cyclopenten-1-yl)imidazo[1,2-b]pyridazin-3-yl]ethynyl]-4-methyl-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 172643517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).