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

C19H13F3N6O — CID 122510680

IUPAC6-[3-(2,2-difluoroethyl)-5-(4-fluoro-3-methoxyphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
SMILESCOc1cc(-c2ncn(CC(F)F)c2-c2ccc3ncc(C#N)n3n2)ccc1F
InChIInChI=1S/C19H13F3N6O/c1-29-15-6-11(2-3-13(15)20)18-19(27(10-25-18)9-16(21)22)14-4-5-17-24-8-12(7-23)28(17)26-14/h2-6,8,10,16H,9H2,1H3
InChIKeyVBTGRKWAIXSXHJ-UHFFFAOYSA-N
MW398.35 g/mol
LogP3.54
Rot. Bonds5

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

6-[3-(2,2-difluoroethyl)-5-(4-fluoro-3-methoxyphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 122510680) has the molecular formula C19H13F3N6O and a molecular weight of 398.35 g/mol. Its IUPAC name is 6-[3-(2,2-difluoroethyl)-5-(4-fluoro-3-methoxyphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-(2,2-difluoroethyl)-5-(4-fluoro-3-methoxyphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
PubChem CID122510680
Molecular FormulaC19H13F3N6O
Molecular Weight398.35 g/mol
Exact Mass398.11
IUPAC Name6-[3-(2,2-difluoroethyl)-5-(4-fluoro-3-methoxyphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
SMILESCOc1cc(-c2ncn(CC(F)F)c2-c2ccc3ncc(C#N)n3n2)ccc1F
InChIInChI=1S/C19H13F3N6O/c1-29-15-6-11(2-3-13(15)20)18-19(27(10-25-18)9-16(21)22)14-4-5-17-24-8-12(7-23)28(17)26-14/h2-6,8,10,16H,9H2,1H3
InChIKeyVBTGRKWAIXSXHJ-UHFFFAOYSA-N
XLogP3.54
TPSA81.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,2-difluoroethyl)-5-(4-fluoro-3-methoxyphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 6-[3-(2,2-difluoroethyl)-5-(4-fluoro-3-methoxyphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile (CID 122510680) is 6-[3-(2,2-difluoroethyl)-5-(4-fluoro-3-methoxyphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[3-(2,2-difluoroethyl)-5-(4-fluoro-3-methoxyphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[3-(2,2-difluoroethyl)-5-(4-fluoro-3-methoxyphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile is COc1cc(-c2ncn(CC(F)F)c2-c2ccc3ncc(C#N)n3n2)ccc1F.
What is the InChIKey of 6-[3-(2,2-difluoroethyl)-5-(4-fluoro-3-methoxyphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is VBTGRKWAIXSXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N6O/c1-29-15-6-11(2-3-13(15)20)18-19(27(10-25-18)9-16(21)22)14-4-5-17-24-8-12(7-23)28(17)26-14/h2-6,8,10,16H,9H2,1H3.
What are the key properties of 6-[3-(2,2-difluoroethyl)-5-(4-fluoro-3-methoxyphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
6-[3-(2,2-difluoroethyl)-5-(4-fluoro-3-methoxyphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 398.35 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,2-difluoroethyl)-5-(4-fluoro-3-methoxyphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 122510680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).