2-(difluoromethyl)-3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine

C39H27F5N10 — CID 158153013

IUPAC2-(difluoromethyl)-3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
SMILESCc1c(C(F)F)nc2ccc(C#Cc3nc(-c4ccccc4)cn3C)nn12.Cn1cc(-c2ccccc2)nc1C#Cc1ccc2nc(C(F)(F)F)cn2n1
InChIInChI=1S/C20H15F2N5.C19H12F3N5/c1-13-19(20(21)22)24-18-11-9-15(25-27(13)18)8-10-17-23-16(12-26(17)2)14-6-4-3-5-7-14;1-26-11-15(13-5-3-2-4-6-13)23-17(26)9-7-14-8-10-18-24-16(19(20,21)22)12-27(18)25-14/h3-7,9,11-12,20H,1-2H3;2-6,8,10-12H,1H3
InChIKeyFVIRZHJGIMVAEB-UHFFFAOYSA-N
MW730.71 g/mol
LogP7.32
Rot. Bonds3

About 2-(difluoromethyl)-3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine

2-(difluoromethyl)-3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine (PubChem CID 158153013) has the molecular formula C39H27F5N10 and a molecular weight of 730.71 g/mol. Its IUPAC name is 2-(difluoromethyl)-3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name2-(difluoromethyl)-3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
PubChem CID158153013
Molecular FormulaC39H27F5N10
Molecular Weight730.71 g/mol
Exact Mass730.23
IUPAC Name2-(difluoromethyl)-3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
SMILESCc1c(C(F)F)nc2ccc(C#Cc3nc(-c4ccccc4)cn3C)nn12.Cn1cc(-c2ccccc2)nc1C#Cc1ccc2nc(C(F)(F)F)cn2n1
InChIInChI=1S/C20H15F2N5.C19H12F3N5/c1-13-19(20(21)22)24-18-11-9-15(25-27(13)18)8-10-17-23-16(12-26(17)2)14-6-4-3-5-7-14;1-26-11-15(13-5-3-2-4-6-13)23-17(26)9-7-14-8-10-18-24-16(19(20,21)22)12-27(18)25-14/h3-7,9,11-12,20H,1-2H3;2-6,8,10-12H,1H3
InChIKeyFVIRZHJGIMVAEB-UHFFFAOYSA-N
XLogP7.32
TPSA96.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.71
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-(difluoromethyl)-3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine with MolForge

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Related Compounds

Savolitinib
CID 68289010
Pf-05180999
CID 60143346
Adipiplon
CID 11198924
Fazadinium Bromide
CID 6321422
3,8-Dimethyl-6-((1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl)ethynyl)-2-(trifluoro-methyl)imidazo[1,2-b]pyridazine
CID 75201366
US10399985, Example 8
CID 118278241
6-[(2r)-2-(3-Fluorophenyl)pyrrolidin-1-Yl]-3-(Pyridin-2-Yl)imidazo[1,2-B]pyridazine
CID 122179546
5,8-Dimethyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
CID 44537944
N-{6-[(2s)-2-Methylpyrrolidin-1-Yl]pyridin-2-Yl}-6-Phenylimidazo[1,2-B]pyridazin-8-Amine
CID 71525988
US10399985, Example 30
CID 118278101
3-Methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
CID 118278175
US10399985, Example 20
CID 118278203

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine?
The IUPAC name of 2-(difluoromethyl)-3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine (CID 158153013) is 2-(difluoromethyl)-3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine.
What is the SMILES notation for 2-(difluoromethyl)-3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine?
The canonical SMILES for 2-(difluoromethyl)-3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine is Cc1c(C(F)F)nc2ccc(C#Cc3nc(-c4ccccc4)cn3C)nn12.Cn1cc(-c2ccccc2)nc1C#Cc1ccc2nc(C(F)(F)F)cn2n1.
What is the InChIKey of 2-(difluoromethyl)-3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine?
The InChIKey is FVIRZHJGIMVAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5.C19H12F3N5/c1-13-19(20(21)22)24-18-11-9-15(25-27(13)18)8-10-17-23-16(12-26(17)2)14-6-4-3-5-7-14;1-26-11-15(13-5-3-2-4-6-13)23-17(26)9-7-14-8-10-18-24-16(19(20,21)22)12-27(18)25-14/h3-7,9,11-12,20H,1-2H3;2-6,8,10-12H,1H3.
What are the key properties of 2-(difluoromethyl)-3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine?
2-(difluoromethyl)-3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine has a molecular weight of 730.71 g/mol, XLogP of 7.32, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-3-methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]imidazo[1,2-b]pyridazine;6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine is sourced from PubChem (CID 158153013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).