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

C19H14F2N6O2S — CID 122510508

IUPAC6-[3-(2,2-difluoroethyl)-5-(3-methylsulfonylphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
SMILESCS(=O)(=O)c1cccc(-c2ncn(CC(F)F)c2-c2ccc3ncc(C#N)n3n2)c1
InChIInChI=1S/C19H14F2N6O2S/c1-30(28,29)14-4-2-3-12(7-14)18-19(26(11-24-18)10-16(20)21)15-5-6-17-23-9-13(8-22)27(17)25-15/h2-7,9,11,16H,10H2,1H3
InChIKeyPZPFXNOFLVGPKQ-UHFFFAOYSA-N
MW428.42 g/mol
LogP2.80
Rot. Bonds5

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

6-[3-(2,2-difluoroethyl)-5-(3-methylsulfonylphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 122510508) has the molecular formula C19H14F2N6O2S and a molecular weight of 428.42 g/mol. Its IUPAC name is 6-[3-(2,2-difluoroethyl)-5-(3-methylsulfonylphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-(2,2-difluoroethyl)-5-(3-methylsulfonylphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
PubChem CID122510508
Molecular FormulaC19H14F2N6O2S
Molecular Weight428.42 g/mol
Exact Mass428.09
IUPAC Name6-[3-(2,2-difluoroethyl)-5-(3-methylsulfonylphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
SMILESCS(=O)(=O)c1cccc(-c2ncn(CC(F)F)c2-c2ccc3ncc(C#N)n3n2)c1
InChIInChI=1S/C19H14F2N6O2S/c1-30(28,29)14-4-2-3-12(7-14)18-19(26(11-24-18)10-16(20)21)15-5-6-17-23-9-13(8-22)27(17)25-15/h2-7,9,11,16H,10H2,1H3
InChIKeyPZPFXNOFLVGPKQ-UHFFFAOYSA-N
XLogP2.80
TPSA105.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,2-difluoroethyl)-5-(3-methylsulfonylphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 6-[3-(2,2-difluoroethyl)-5-(3-methylsulfonylphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile (CID 122510508) is 6-[3-(2,2-difluoroethyl)-5-(3-methylsulfonylphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[3-(2,2-difluoroethyl)-5-(3-methylsulfonylphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[3-(2,2-difluoroethyl)-5-(3-methylsulfonylphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile is CS(=O)(=O)c1cccc(-c2ncn(CC(F)F)c2-c2ccc3ncc(C#N)n3n2)c1.
What is the InChIKey of 6-[3-(2,2-difluoroethyl)-5-(3-methylsulfonylphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is PZPFXNOFLVGPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N6O2S/c1-30(28,29)14-4-2-3-12(7-14)18-19(26(11-24-18)10-16(20)21)15-5-6-17-23-9-13(8-22)27(17)25-15/h2-7,9,11,16H,10H2,1H3.
What are the key properties of 6-[3-(2,2-difluoroethyl)-5-(3-methylsulfonylphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
6-[3-(2,2-difluoroethyl)-5-(3-methylsulfonylphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 428.42 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,2-difluoroethyl)-5-(3-methylsulfonylphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 122510508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).