6-[5-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-3-methylbutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide

C21H20ClFN6O2 — CID 122510881

IUPAC6-[5-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-3-methylbutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCC(C)(O)CCn1cnc(-c2ccc(F)c(Cl)c2)c1-c1ccc2ncc(C(N)=O)n2n1
InChIInChI=1S/C21H20ClFN6O2/c1-21(2,31)7-8-28-11-26-18(12-3-4-14(23)13(22)9-12)19(28)15-5-6-17-25-10-16(20(24)30)29(17)27-15/h3-6,9-11,31H,7-8H2,1-2H3,(H2,24,30)
InChIKeyDYXLECUXCTUBKW-UHFFFAOYSA-N
MW442.88 g/mol
LogP3.31
Rot. Bonds6

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

6-[5-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-3-methylbutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 122510881) has the molecular formula C21H20ClFN6O2 and a molecular weight of 442.88 g/mol. Its IUPAC name is 6-[5-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-3-methylbutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[5-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-3-methylbutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID122510881
Molecular FormulaC21H20ClFN6O2
Molecular Weight442.88 g/mol
Exact Mass442.13
IUPAC Name6-[5-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-3-methylbutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide
SMILESCC(C)(O)CCn1cnc(-c2ccc(F)c(Cl)c2)c1-c1ccc2ncc(C(N)=O)n2n1
InChIInChI=1S/C21H20ClFN6O2/c1-21(2,31)7-8-28-11-26-18(12-3-4-14(23)13(22)9-12)19(28)15-5-6-17-25-10-16(20(24)30)29(17)27-15/h3-6,9-11,31H,7-8H2,1-2H3,(H2,24,30)
InChIKeyDYXLECUXCTUBKW-UHFFFAOYSA-N
XLogP3.31
TPSA111.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-3-methylbutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 6-[5-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-3-methylbutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 122510881) is 6-[5-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-3-methylbutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[5-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-3-methylbutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 6-[5-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-3-methylbutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide is CC(C)(O)CCn1cnc(-c2ccc(F)c(Cl)c2)c1-c1ccc2ncc(C(N)=O)n2n1.
What is the InChIKey of 6-[5-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-3-methylbutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is DYXLECUXCTUBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN6O2/c1-21(2,31)7-8-28-11-26-18(12-3-4-14(23)13(22)9-12)19(28)15-5-6-17-25-10-16(20(24)30)29(17)27-15/h3-6,9-11,31H,7-8H2,1-2H3,(H2,24,30).
What are the key properties of 6-[5-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-3-methylbutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide?
6-[5-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-3-methylbutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 442.88 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-3-methylbutyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 122510881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).