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

C21H18F2N6O — CID 122510592

IUPAC6-[3-(2,2-difluoroethyl)-5-(4-propan-2-yloxyphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)Oc1ccc(-c2ncn(CC(F)F)c2-c2ccc3ncc(C#N)n3n2)cc1
InChIInChI=1S/C21H18F2N6O/c1-13(2)30-16-5-3-14(4-6-16)20-21(28(12-26-20)11-18(22)23)17-7-8-19-25-10-15(9-24)29(19)27-17/h3-8,10,12-13,18H,11H2,1-2H3
InChIKeyZZDYBGUMEVRYOV-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.18
Rot. Bonds6

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

6-[3-(2,2-difluoroethyl)-5-(4-propan-2-yloxyphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 122510592) has the molecular formula C21H18F2N6O and a molecular weight of 408.41 g/mol. Its IUPAC name is 6-[3-(2,2-difluoroethyl)-5-(4-propan-2-yloxyphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-(2,2-difluoroethyl)-5-(4-propan-2-yloxyphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
PubChem CID122510592
Molecular FormulaC21H18F2N6O
Molecular Weight408.41 g/mol
Exact Mass408.15
IUPAC Name6-[3-(2,2-difluoroethyl)-5-(4-propan-2-yloxyphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
SMILESCC(C)Oc1ccc(-c2ncn(CC(F)F)c2-c2ccc3ncc(C#N)n3n2)cc1
InChIInChI=1S/C21H18F2N6O/c1-13(2)30-16-5-3-14(4-6-16)20-21(28(12-26-20)11-18(22)23)17-7-8-19-25-10-15(9-24)29(19)27-17/h3-8,10,12-13,18H,11H2,1-2H3
InChIKeyZZDYBGUMEVRYOV-UHFFFAOYSA-N
XLogP4.18
TPSA81.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.18
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-propan-2-yloxyphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 6-[3-(2,2-difluoroethyl)-5-(4-propan-2-yloxyphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile (CID 122510592) is 6-[3-(2,2-difluoroethyl)-5-(4-propan-2-yloxyphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[3-(2,2-difluoroethyl)-5-(4-propan-2-yloxyphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[3-(2,2-difluoroethyl)-5-(4-propan-2-yloxyphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile is CC(C)Oc1ccc(-c2ncn(CC(F)F)c2-c2ccc3ncc(C#N)n3n2)cc1.
What is the InChIKey of 6-[3-(2,2-difluoroethyl)-5-(4-propan-2-yloxyphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is ZZDYBGUMEVRYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O/c1-13(2)30-16-5-3-14(4-6-16)20-21(28(12-26-20)11-18(22)23)17-7-8-19-25-10-15(9-24)29(19)27-17/h3-8,10,12-13,18H,11H2,1-2H3.
What are the key properties of 6-[3-(2,2-difluoroethyl)-5-(4-propan-2-yloxyphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
6-[3-(2,2-difluoroethyl)-5-(4-propan-2-yloxyphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 408.41 g/mol, XLogP of 4.18, 6 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-propan-2-yloxyphenyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 122510592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).