6-[5-(3-chloro-4-fluorophenyl)-3-(3-fluorocyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile

C20H13ClF2N6 — CID 122510456

IUPAC6-[5-(3-chloro-4-fluorophenyl)-3-(3-fluorocyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
SMILESN#Cc1cnc2ccc(-c3c(-c4ccc(F)c(Cl)c4)ncn3C3CC(F)C3)nn12
InChIInChI=1S/C20H13ClF2N6/c21-15-5-11(1-2-16(15)23)19-20(28(10-26-19)13-6-12(22)7-13)17-3-4-18-25-9-14(8-24)29(18)27-17/h1-5,9-10,12-13H,6-7H2
InChIKeyQTSUEIBSKWPOLS-UHFFFAOYSA-N
MW410.82 g/mol
LogP4.60
Rot. Bonds3

About 6-[5-(3-chloro-4-fluorophenyl)-3-(3-fluorocyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile

6-[5-(3-chloro-4-fluorophenyl)-3-(3-fluorocyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 122510456) has the molecular formula C20H13ClF2N6 and a molecular weight of 410.82 g/mol. Its IUPAC name is 6-[5-(3-chloro-4-fluorophenyl)-3-(3-fluorocyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[5-(3-chloro-4-fluorophenyl)-3-(3-fluorocyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
PubChem CID122510456
Molecular FormulaC20H13ClF2N6
Molecular Weight410.82 g/mol
Exact Mass410.09
IUPAC Name6-[5-(3-chloro-4-fluorophenyl)-3-(3-fluorocyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
SMILESN#Cc1cnc2ccc(-c3c(-c4ccc(F)c(Cl)c4)ncn3C3CC(F)C3)nn12
InChIInChI=1S/C20H13ClF2N6/c21-15-5-11(1-2-16(15)23)19-20(28(10-26-19)13-6-12(22)7-13)17-3-4-18-25-9-14(8-24)29(18)27-17/h1-5,9-10,12-13H,6-7H2
InChIKeyQTSUEIBSKWPOLS-UHFFFAOYSA-N
XLogP4.60
TPSA71.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.82
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(3-chloro-4-fluorophenyl)-3-(3-fluorocyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 6-[5-(3-chloro-4-fluorophenyl)-3-(3-fluorocyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile (CID 122510456) is 6-[5-(3-chloro-4-fluorophenyl)-3-(3-fluorocyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[5-(3-chloro-4-fluorophenyl)-3-(3-fluorocyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[5-(3-chloro-4-fluorophenyl)-3-(3-fluorocyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile is N#Cc1cnc2ccc(-c3c(-c4ccc(F)c(Cl)c4)ncn3C3CC(F)C3)nn12.
What is the InChIKey of 6-[5-(3-chloro-4-fluorophenyl)-3-(3-fluorocyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is QTSUEIBSKWPOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF2N6/c21-15-5-11(1-2-16(15)23)19-20(28(10-26-19)13-6-12(22)7-13)17-3-4-18-25-9-14(8-24)29(18)27-17/h1-5,9-10,12-13H,6-7H2.
What are the key properties of 6-[5-(3-chloro-4-fluorophenyl)-3-(3-fluorocyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
6-[5-(3-chloro-4-fluorophenyl)-3-(3-fluorocyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 410.82 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3-chloro-4-fluorophenyl)-3-(3-fluorocyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 122510456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).