(2R,3R)-N-[6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine

C19H23FN4 — CID 90928452

IUPAC(2R,3R)-N-[6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1ccc(-c2ccc(N[C@@H]3C4CCN(CC4)[C@@H]3C)nn2)cc1F
InChIInChI=1S/C19H23FN4/c1-12-3-4-15(11-16(12)20)17-5-6-18(23-22-17)21-19-13(2)24-9-7-14(19)8-10-24/h3-6,11,13-14,19H,7-10H2,1-2H3,(H,21,23)/t13-,19+/m1/s1
InChIKeyJNEZTAFVWODRBF-YJYMSZOUSA-N
MW326.42 g/mol
LogP3.49
Rot. Bonds3

About (2R,3R)-N-[6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine

(2R,3R)-N-[6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 90928452) has the molecular formula C19H23FN4 and a molecular weight of 326.42 g/mol. Its IUPAC name is (2R,3R)-N-[6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(2R,3R)-N-[6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID90928452
Molecular FormulaC19H23FN4
Molecular Weight326.42 g/mol
Exact Mass326.19
IUPAC Name(2R,3R)-N-[6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1ccc(-c2ccc(N[C@@H]3C4CCN(CC4)[C@@H]3C)nn2)cc1F
InChIInChI=1S/C19H23FN4/c1-12-3-4-15(11-16(12)20)17-5-6-18(23-22-17)21-19-13(2)24-9-7-14(19)8-10-24/h3-6,11,13-14,19H,7-10H2,1-2H3,(H,21,23)/t13-,19+/m1/s1
InChIKeyJNEZTAFVWODRBF-YJYMSZOUSA-N
XLogP3.49
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (2R,3R)-N-[6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine (CID 90928452) is (2R,3R)-N-[6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (2R,3R)-N-[6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (2R,3R)-N-[6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine is Cc1ccc(-c2ccc(N[C@@H]3C4CCN(CC4)[C@@H]3C)nn2)cc1F.
What is the InChIKey of (2R,3R)-N-[6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is JNEZTAFVWODRBF-YJYMSZOUSA-N. The full InChI is InChI=1S/C19H23FN4/c1-12-3-4-15(11-16(12)20)17-5-6-18(23-22-17)21-19-13(2)24-9-7-14(19)8-10-24/h3-6,11,13-14,19H,7-10H2,1-2H3,(H,21,23)/t13-,19+/m1/s1.
What are the key properties of (2R,3R)-N-[6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
(2R,3R)-N-[6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 326.42 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[6-(3-fluoro-4-methylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 90928452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).