4-[3-[1-(5,7-difluoroquinolin-6-yl)prop-2-ynyl]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxamide

C23H19F2N7O — CID 123611476

IUPAC4-[3-[1-(5,7-difluoroquinolin-6-yl)prop-2-ynyl]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxamide
SMILESC#CC(c1c(F)cc2ncccc2c1F)c1cnc2ccc(N3CCN(C(N)=O)CC3)nn12
InChIInChI=1S/C23H19F2N7O/c1-2-14(21-16(24)12-17-15(22(21)25)4-3-7-27-17)18-13-28-19-5-6-20(29-32(18)19)30-8-10-31(11-9-30)23(26)33/h1,3-7,12-14H,8-11H2,(H2,26,33)
InChIKeyOMDKWGVVNBKQJW-UHFFFAOYSA-N
MW447.45 g/mol
LogP2.52
Rot. Bonds3

About 4-[3-[1-(5,7-difluoroquinolin-6-yl)prop-2-ynyl]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxamide

4-[3-[1-(5,7-difluoroquinolin-6-yl)prop-2-ynyl]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxamide (PubChem CID 123611476) has the molecular formula C23H19F2N7O and a molecular weight of 447.45 g/mol. Its IUPAC name is 4-[3-[1-(5,7-difluoroquinolin-6-yl)prop-2-ynyl]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[1-(5,7-difluoroquinolin-6-yl)prop-2-ynyl]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxamide
PubChem CID123611476
Molecular FormulaC23H19F2N7O
Molecular Weight447.45 g/mol
Exact Mass447.16
IUPAC Name4-[3-[1-(5,7-difluoroquinolin-6-yl)prop-2-ynyl]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxamide
SMILESC#CC(c1c(F)cc2ncccc2c1F)c1cnc2ccc(N3CCN(C(N)=O)CC3)nn12
InChIInChI=1S/C23H19F2N7O/c1-2-14(21-16(24)12-17-15(22(21)25)4-3-7-27-17)18-13-28-19-5-6-20(29-32(18)19)30-8-10-31(11-9-30)23(26)33/h1,3-7,12-14H,8-11H2,(H2,26,33)
InChIKeyOMDKWGVVNBKQJW-UHFFFAOYSA-N
XLogP2.52
TPSA92.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[(5,7-difluoroquinolin-6-yl)methyl]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate
CID 50915058
4-[3-[1-(5,7-difluoroquinolin-6-yl)ethyl]imidazo[1,2-b]pyridazin-6-yl]-3-methylpiperazin-2-ol
CID 123698169
[4-(3-pyridin-2-ylimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 71727036
[1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 46326690
[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50783266
2,2-dimethyl-1-[4-(3-phenylimidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl]propan-1-one
CID 86696459
propan-2-yl 4-[3-(2-methoxy-3-pyridinyl)imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxylate
CID 86696477
4-(6,7-difluoroquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707660
[1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 50783279
propan-2-yl 4-(3-phenylimidazo[1,2-b]pyridazin-6-yl)piperazine-1-carboxylate;hydrochloride
CID 86696442
ethyl 2-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]pyridine-3-carboxylate
CID 133470322
1-(3-iodoimidazo[1,2-b]pyridazin-6-yl)pyrrolidine-3-carboxylic acid
CID 175313249

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(5,7-difluoroquinolin-6-yl)prop-2-ynyl]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxamide?
The IUPAC name of 4-[3-[1-(5,7-difluoroquinolin-6-yl)prop-2-ynyl]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxamide (CID 123611476) is 4-[3-[1-(5,7-difluoroquinolin-6-yl)prop-2-ynyl]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-[1-(5,7-difluoroquinolin-6-yl)prop-2-ynyl]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-[3-[1-(5,7-difluoroquinolin-6-yl)prop-2-ynyl]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxamide is C#CC(c1c(F)cc2ncccc2c1F)c1cnc2ccc(N3CCN(C(N)=O)CC3)nn12.
What is the InChIKey of 4-[3-[1-(5,7-difluoroquinolin-6-yl)prop-2-ynyl]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxamide?
The InChIKey is OMDKWGVVNBKQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N7O/c1-2-14(21-16(24)12-17-15(22(21)25)4-3-7-27-17)18-13-28-19-5-6-20(29-32(18)19)30-8-10-31(11-9-30)23(26)33/h1,3-7,12-14H,8-11H2,(H2,26,33).
What are the key properties of 4-[3-[1-(5,7-difluoroquinolin-6-yl)prop-2-ynyl]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxamide?
4-[3-[1-(5,7-difluoroquinolin-6-yl)prop-2-ynyl]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxamide has a molecular weight of 447.45 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(5,7-difluoroquinolin-6-yl)prop-2-ynyl]imidazo[1,2-b]pyridazin-6-yl]piperazine-1-carboxamide is sourced from PubChem (CID 123611476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).