2,2-difluoroethyl-[[3-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamic acid

C21H18F2N6O4 — CID 89423346

IUPAC2,2-difluoroethyl-[[3-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamic acid
SMILESCc1ccc(-c2noc(CN(CC(F)F)C(=O)O)n2)cc1NC(=O)c1cnc2ccccn12
InChIInChI=1S/C21H18F2N6O4/c1-12-5-6-13(19-26-18(33-27-19)11-28(21(31)32)10-16(22)23)8-14(12)25-20(30)15-9-24-17-4-2-3-7-29(15)17/h2-9,16H,10-11H2,1H3,(H,25,30)(H,31,32)
InChIKeyAALJFBIRJWCWIW-UHFFFAOYSA-N
MW456.41 g/mol
LogP3.69
Rot. Bonds7

About 2,2-difluoroethyl-[[3-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamic acid

2,2-difluoroethyl-[[3-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamic acid (PubChem CID 89423346) has the molecular formula C21H18F2N6O4 and a molecular weight of 456.41 g/mol. Its IUPAC name is 2,2-difluoroethyl-[[3-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamic acid.

Molecular Properties

Compound Name2,2-difluoroethyl-[[3-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamic acid
PubChem CID89423346
Molecular FormulaC21H18F2N6O4
Molecular Weight456.41 g/mol
Exact Mass456.14
IUPAC Name2,2-difluoroethyl-[[3-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamic acid
SMILESCc1ccc(-c2noc(CN(CC(F)F)C(=O)O)n2)cc1NC(=O)c1cnc2ccccn12
InChIInChI=1S/C21H18F2N6O4/c1-12-5-6-13(19-26-18(33-27-19)11-28(21(31)32)10-16(22)23)8-14(12)25-20(30)15-9-24-17-4-2-3-7-29(15)17/h2-9,16H,10-11H2,1H3,(H,25,30)(H,31,32)
InChIKeyAALJFBIRJWCWIW-UHFFFAOYSA-N
XLogP3.69
TPSA125.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.41
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl-[[3-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamic acid?
The IUPAC name of 2,2-difluoroethyl-[[3-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamic acid (CID 89423346) is 2,2-difluoroethyl-[[3-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamic acid.
What is the SMILES notation for 2,2-difluoroethyl-[[3-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamic acid?
The canonical SMILES for 2,2-difluoroethyl-[[3-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamic acid is Cc1ccc(-c2noc(CN(CC(F)F)C(=O)O)n2)cc1NC(=O)c1cnc2ccccn12.
What is the InChIKey of 2,2-difluoroethyl-[[3-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamic acid?
The InChIKey is AALJFBIRJWCWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O4/c1-12-5-6-13(19-26-18(33-27-19)11-28(21(31)32)10-16(22)23)8-14(12)25-20(30)15-9-24-17-4-2-3-7-29(15)17/h2-9,16H,10-11H2,1H3,(H,25,30)(H,31,32).
What are the key properties of 2,2-difluoroethyl-[[3-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamic acid?
2,2-difluoroethyl-[[3-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamic acid has a molecular weight of 456.41 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl-[[3-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]-1,2,4-oxadiazol-5-yl]methyl]carbamic acid is sourced from PubChem (CID 89423346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).