6-[3-(2,2-difluoroethyl)-5-[3-(2-hydroxypropan-2-yl)phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile

C21H18F2N6O — CID 122510505

IUPAC6-[3-(2,2-difluoroethyl)-5-[3-(2-hydroxypropan-2-yl)phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)(O)c1cccc(-c2ncn(CC(F)F)c2-c2ccc3ncc(C#N)n3n2)c1
InChIInChI=1S/C21H18F2N6O/c1-21(2,30)14-5-3-4-13(8-14)19-20(28(12-26-19)11-17(22)23)16-6-7-18-25-10-15(9-24)29(18)27-16/h3-8,10,12,17,30H,11H2,1-2H3
InChIKeyLCAOAERTWRJUNY-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.62
Rot. Bonds5

About 6-[3-(2,2-difluoroethyl)-5-[3-(2-hydroxypropan-2-yl)phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile

6-[3-(2,2-difluoroethyl)-5-[3-(2-hydroxypropan-2-yl)phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 122510505) has the molecular formula C21H18F2N6O and a molecular weight of 408.41 g/mol. Its IUPAC name is 6-[3-(2,2-difluoroethyl)-5-[3-(2-hydroxypropan-2-yl)phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-(2,2-difluoroethyl)-5-[3-(2-hydroxypropan-2-yl)phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
PubChem CID122510505
Molecular FormulaC21H18F2N6O
Molecular Weight408.41 g/mol
Exact Mass408.15
IUPAC Name6-[3-(2,2-difluoroethyl)-5-[3-(2-hydroxypropan-2-yl)phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)(O)c1cccc(-c2ncn(CC(F)F)c2-c2ccc3ncc(C#N)n3n2)c1
InChIInChI=1S/C21H18F2N6O/c1-21(2,30)14-5-3-4-13(8-14)19-20(28(12-26-19)11-17(22)23)16-6-7-18-25-10-15(9-24)29(18)27-16/h3-8,10,12,17,30H,11H2,1-2H3
InChIKeyLCAOAERTWRJUNY-UHFFFAOYSA-N
XLogP3.62
TPSA92.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[5-(3-cyanophenyl)-3-(2,2-difluoroethyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
CID 122510729
6-[5-(4-fluorophenyl)-3-(2-hydroxy-2-methylpropyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
CID 122510433
3-cyano-6-[3-(2,2-difluoroethyl)-5-[2-[(sulfinoamino)methyl]phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine
CID 146401617
6-[5-(4-fluorophenyl)-3-(1-methylazetidin-3-yl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
CID 145149133
N-tert-butyl-3-[5-(3-cyanoimidazo[1,2-b]pyridazin-6-yl)-4-(4-fluorophenyl)imidazol-1-yl]azetidine-1-carboxamide
CID 122510879
6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]-3-(difluoromethyl)imidazo[1,2-b]pyridazine
CID 122510468
2-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]propan-1-ol
CID 145149136
6-[5-(4-fluorophenyl)-3-(2-hydroxycyclohexyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
CID 122510553
1-tert-butyl-3-[[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-b]pyridazin-3-yl]methyl]urea
CID 122510845
6-[5-(3-chloro-4-fluorophenyl)-3-(1-methylcyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
CID 146410081
6-[5-(4-fluorophenyl)-3-[1-(methoxymethyl)azetidin-3-yl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
CID 134492260
2-[6-[3-(2,2-difluoroethyl)-5-(4-fluorophenyl)imidazol-4-yl]imidazo[1,2-a]pyridin-3-yl]propan-2-ol
CID 122523296

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,2-difluoroethyl)-5-[3-(2-hydroxypropan-2-yl)phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 6-[3-(2,2-difluoroethyl)-5-[3-(2-hydroxypropan-2-yl)phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile (CID 122510505) is 6-[3-(2,2-difluoroethyl)-5-[3-(2-hydroxypropan-2-yl)phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[3-(2,2-difluoroethyl)-5-[3-(2-hydroxypropan-2-yl)phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[3-(2,2-difluoroethyl)-5-[3-(2-hydroxypropan-2-yl)phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile is CC(C)(O)c1cccc(-c2ncn(CC(F)F)c2-c2ccc3ncc(C#N)n3n2)c1.
What is the InChIKey of 6-[3-(2,2-difluoroethyl)-5-[3-(2-hydroxypropan-2-yl)phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is LCAOAERTWRJUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O/c1-21(2,30)14-5-3-4-13(8-14)19-20(28(12-26-19)11-17(22)23)16-6-7-18-25-10-15(9-24)29(18)27-16/h3-8,10,12,17,30H,11H2,1-2H3.
What are the key properties of 6-[3-(2,2-difluoroethyl)-5-[3-(2-hydroxypropan-2-yl)phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
6-[3-(2,2-difluoroethyl)-5-[3-(2-hydroxypropan-2-yl)phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 408.41 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,2-difluoroethyl)-5-[3-(2-hydroxypropan-2-yl)phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 122510505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).