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

C19H11F5N6O — CID 122510625

IUPAC6-[3-(2,2-difluoroethyl)-5-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
SMILESN#Cc1cnc2ccc(-c3c(-c4cccc(OC(F)(F)F)c4)ncn3CC(F)F)nn12
InChIInChI=1S/C19H11F5N6O/c20-15(21)9-29-10-27-17(11-2-1-3-13(6-11)31-19(22,23)24)18(29)14-4-5-16-26-8-12(7-25)30(16)28-14/h1-6,8,10,15H,9H2
InChIKeyKTYXJOHTTOOMEL-UHFFFAOYSA-N
MW434.33 g/mol
LogP4.30
Rot. Bonds5

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

6-[3-(2,2-difluoroethyl)-5-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 122510625) has the molecular formula C19H11F5N6O and a molecular weight of 434.33 g/mol. Its IUPAC name is 6-[3-(2,2-difluoroethyl)-5-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-(2,2-difluoroethyl)-5-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
PubChem CID122510625
Molecular FormulaC19H11F5N6O
Molecular Weight434.33 g/mol
Exact Mass434.09
IUPAC Name6-[3-(2,2-difluoroethyl)-5-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
SMILESN#Cc1cnc2ccc(-c3c(-c4cccc(OC(F)(F)F)c4)ncn3CC(F)F)nn12
InChIInChI=1S/C19H11F5N6O/c20-15(21)9-29-10-27-17(11-2-1-3-13(6-11)31-19(22,23)24)18(29)14-4-5-16-26-8-12(7-25)30(16)28-14/h1-6,8,10,15H,9H2
InChIKeyKTYXJOHTTOOMEL-UHFFFAOYSA-N
XLogP4.30
TPSA81.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 54.30
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-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 6-[3-(2,2-difluoroethyl)-5-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile (CID 122510625) is 6-[3-(2,2-difluoroethyl)-5-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[3-(2,2-difluoroethyl)-5-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[3-(2,2-difluoroethyl)-5-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile is N#Cc1cnc2ccc(-c3c(-c4cccc(OC(F)(F)F)c4)ncn3CC(F)F)nn12.
What is the InChIKey of 6-[3-(2,2-difluoroethyl)-5-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is KTYXJOHTTOOMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F5N6O/c20-15(21)9-29-10-27-17(11-2-1-3-13(6-11)31-19(22,23)24)18(29)14-4-5-16-26-8-12(7-25)30(16)28-14/h1-6,8,10,15H,9H2.
What are the key properties of 6-[3-(2,2-difluoroethyl)-5-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
6-[3-(2,2-difluoroethyl)-5-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 434.33 g/mol, XLogP of 4.30, 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-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 122510625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).