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

C21H16ClFN6 — CID 146410081

IUPAC6-[5-(3-chloro-4-fluorophenyl)-3-(1-methylcyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
SMILESCC1(n2cnc(-c3ccc(F)c(Cl)c3)c2-c2ccc3ncc(C#N)n3n2)CCC1
InChIInChI=1S/C21H16ClFN6/c1-21(7-2-8-21)28-12-26-19(13-3-4-16(23)15(22)9-13)20(28)17-5-6-18-25-11-14(10-24)29(18)27-17/h3-6,9,11-12H,2,7-8H2,1H3
InChIKeyNXNYVDUHLOYIFT-UHFFFAOYSA-N
MW406.85 g/mol
LogP4.82
Rot. Bonds3

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

6-[5-(3-chloro-4-fluorophenyl)-3-(1-methylcyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 146410081) has the molecular formula C21H16ClFN6 and a molecular weight of 406.85 g/mol. Its IUPAC name is 6-[5-(3-chloro-4-fluorophenyl)-3-(1-methylcyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-[5-(3-chloro-4-fluorophenyl)-3-(1-methylcyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
PubChem CID146410081
Molecular FormulaC21H16ClFN6
Molecular Weight406.85 g/mol
Exact Mass406.11
IUPAC Name6-[5-(3-chloro-4-fluorophenyl)-3-(1-methylcyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
SMILESCC1(n2cnc(-c3ccc(F)c(Cl)c3)c2-c2ccc3ncc(C#N)n3n2)CCC1
InChIInChI=1S/C21H16ClFN6/c1-21(7-2-8-21)28-12-26-19(13-3-4-16(23)15(22)9-13)20(28)17-5-6-18-25-11-14(10-24)29(18)27-17/h3-6,9,11-12H,2,7-8H2,1H3
InChIKeyNXNYVDUHLOYIFT-UHFFFAOYSA-N
XLogP4.82
TPSA71.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.85
LogP ≤ 54.82
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-(1-methylcyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of 6-[5-(3-chloro-4-fluorophenyl)-3-(1-methylcyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile (CID 146410081) is 6-[5-(3-chloro-4-fluorophenyl)-3-(1-methylcyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-[5-(3-chloro-4-fluorophenyl)-3-(1-methylcyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for 6-[5-(3-chloro-4-fluorophenyl)-3-(1-methylcyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile is CC1(n2cnc(-c3ccc(F)c(Cl)c3)c2-c2ccc3ncc(C#N)n3n2)CCC1.
What is the InChIKey of 6-[5-(3-chloro-4-fluorophenyl)-3-(1-methylcyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is NXNYVDUHLOYIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN6/c1-21(7-2-8-21)28-12-26-19(13-3-4-16(23)15(22)9-13)20(28)17-5-6-18-25-11-14(10-24)29(18)27-17/h3-6,9,11-12H,2,7-8H2,1H3.
What are the key properties of 6-[5-(3-chloro-4-fluorophenyl)-3-(1-methylcyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile?
6-[5-(3-chloro-4-fluorophenyl)-3-(1-methylcyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 406.85 g/mol, XLogP of 4.82, 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-(1-methylcyclobutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 146410081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).