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

C19H24N4O2S — CID 91179773

IUPAC(2R,3R)-2-methyl-N-[6-(4-methylsulfonylphenyl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESC[C@@H]1[C@H](Nc2ccc(-c3ccc(S(C)(=O)=O)cc3)nn2)C2CCN1CC2
InChIInChI=1S/C19H24N4O2S/c1-13-19(15-9-11-23(13)12-10-15)20-18-8-7-17(21-22-18)14-3-5-16(6-4-14)26(2,24)25/h3-8,13,15,19H,9-12H2,1-2H3,(H,20,22)/t13-,19+/m1/s1
InChIKeyHAABFMXANAYQSL-YJYMSZOUSA-N
MW372.49 g/mol
LogP2.44
Rot. Bonds4

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

(2R,3R)-2-methyl-N-[6-(4-methylsulfonylphenyl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 91179773) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is (2R,3R)-2-methyl-N-[6-(4-methylsulfonylphenyl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(2R,3R)-2-methyl-N-[6-(4-methylsulfonylphenyl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID91179773
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name(2R,3R)-2-methyl-N-[6-(4-methylsulfonylphenyl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESC[C@@H]1[C@H](Nc2ccc(-c3ccc(S(C)(=O)=O)cc3)nn2)C2CCN1CC2
InChIInChI=1S/C19H24N4O2S/c1-13-19(15-9-11-23(13)12-10-15)20-18-8-7-17(21-22-18)14-3-5-16(6-4-14)26(2,24)25/h3-8,13,15,19H,9-12H2,1-2H3,(H,20,22)/t13-,19+/m1/s1
InChIKeyHAABFMXANAYQSL-YJYMSZOUSA-N
XLogP2.44
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S)-N-[6-(3,5-dimethylphenyl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 67491864
(2R,3R)-N-[6-(furan-3-yl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 91003209
(2R,3S)-N-[6-(1H-indol-5-yl)pyridazin-3-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 67491998
(2R,3S)-2-methyl-N-[6-(5-methylthiophen-2-yl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67491963
N-[5-(4-methoxyphenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 77302110
(2R,3S)-2-methyl-N-(5-thiophen-2-yl-2-pyridinyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 67491859
(2R,3S)-2-methyl-N-[5-(3-methylphenyl)-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67492165
(2R,3R)-N-[5-(2,3-difluoro-4-methylphenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 91482454
N-[5-(1H-indol-6-yl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 77302145
3-(4-methylsulfonylphenyl)-6-(1-piperidin-4-ylpiperidin-2-yl)pyridazine
CID 90985185
(2R,3R)-2-methyl-N-[6-(3-methylphenyl)-3-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 91288862
N-(1-cyclopentylpyrrolidin-3-yl)-6-(4-fluorophenyl)pyridazin-3-amine
CID 133292234

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-N-[6-(4-methylsulfonylphenyl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (2R,3R)-2-methyl-N-[6-(4-methylsulfonylphenyl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine (CID 91179773) is (2R,3R)-2-methyl-N-[6-(4-methylsulfonylphenyl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (2R,3R)-2-methyl-N-[6-(4-methylsulfonylphenyl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (2R,3R)-2-methyl-N-[6-(4-methylsulfonylphenyl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine is C[C@@H]1[C@H](Nc2ccc(-c3ccc(S(C)(=O)=O)cc3)nn2)C2CCN1CC2.
What is the InChIKey of (2R,3R)-2-methyl-N-[6-(4-methylsulfonylphenyl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is HAABFMXANAYQSL-YJYMSZOUSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-13-19(15-9-11-23(13)12-10-15)20-18-8-7-17(21-22-18)14-3-5-16(6-4-14)26(2,24)25/h3-8,13,15,19H,9-12H2,1-2H3,(H,20,22)/t13-,19+/m1/s1.
What are the key properties of (2R,3R)-2-methyl-N-[6-(4-methylsulfonylphenyl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine?
(2R,3R)-2-methyl-N-[6-(4-methylsulfonylphenyl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 372.49 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-N-[6-(4-methylsulfonylphenyl)pyridazin-3-yl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 91179773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).