[(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine

C18H23FN4 — CID 162925908

IUPAC[(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESCn1nc(-c2ccc(F)cc2)cc1[C@@H]1CN2CC[C@H]1C[C@@H]2CN
InChIInChI=1S/C18H23FN4/c1-22-18(9-17(21-22)12-2-4-14(19)5-3-12)16-11-23-7-6-13(16)8-15(23)10-20/h2-5,9,13,15-16H,6-8,10-11,20H2,1H3/t13-,15+,16+/m0/s1
InChIKeyUQRQONMMFCOPBH-NUEKZKHPSA-N
MW314.41 g/mol
LogP2.36
Rot. Bonds3

About [(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine

[(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine (PubChem CID 162925908) has the molecular formula C18H23FN4 and a molecular weight of 314.41 g/mol. Its IUPAC name is [(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine.

Molecular Properties

Compound Name[(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine
PubChem CID162925908
Molecular FormulaC18H23FN4
Molecular Weight314.41 g/mol
Exact Mass314.19
IUPAC Name[(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine
SMILESCn1nc(-c2ccc(F)cc2)cc1[C@@H]1CN2CC[C@H]1C[C@@H]2CN
InChIInChI=1S/C18H23FN4/c1-22-18(9-17(21-22)12-2-4-14(19)5-3-12)16-11-23-7-6-13(16)8-15(23)10-20/h2-5,9,13,15-16H,6-8,10-11,20H2,1H3/t13-,15+,16+/m0/s1
InChIKeyUQRQONMMFCOPBH-NUEKZKHPSA-N
XLogP2.36
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

MK-1925
CID 44178080
1h-Pyrazolo[4,3-c]pyridine,3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1-(phenylmethyl)-,hydrochloride
CID 45263015
(1S,3R)-N-((5-(3,5-difluorophenyl)-1,4-dimethyl-1H-pyrazol-3-yl)methyl)-3-fluorocyclopentanamine
CID 45273537
4-[(2-Fluorophenyl)methyl]-1-[2-(3-methylpyrazol-1-yl)ethyl]piperidine
CID 28357663
1h-Pyrazolo[4,3-c]pyridine,3-(4-fluorophenyl)-4,5,6,7-tetrahydro-5-(1-methylethyl)-1-(phenylmethyl)-
CID 44385342
1-Benzyl-4-(3-methyl-5-phenyl-pyrazol-1-yl)-piperidine
CID 44459452
(1S,3R)-N-((5-(3,4-difluorophenyl)-1,4-dimethyl-1H-pyrazol-3-yl)methyl)-3-fluorocyclopentanamine
CID 45270082
(1S,3R)-N-((1,4-dimethyl-5-(3,4,5-trifluorophenyl)-1H-pyrazol-3-yl)methyl)-3-fluorocyclopentanamine
CID 45270917
1-[[1-Cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane
CID 155516584
3-(4-Fluorophenyl)-1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 44384532
US11274091, Example 3
CID 146240801
1-benzyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 25389045

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The IUPAC name of [(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine (CID 162925908) is [(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine.
What is the SMILES notation for [(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The canonical SMILES for [(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine is Cn1nc(-c2ccc(F)cc2)cc1[C@@H]1CN2CC[C@H]1C[C@@H]2CN.
What is the InChIKey of [(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
The InChIKey is UQRQONMMFCOPBH-NUEKZKHPSA-N. The full InChI is InChI=1S/C18H23FN4/c1-22-18(9-17(21-22)12-2-4-14(19)5-3-12)16-11-23-7-6-13(16)8-15(23)10-20/h2-5,9,13,15-16H,6-8,10-11,20H2,1H3/t13-,15+,16+/m0/s1.
What are the key properties of [(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine?
[(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine has a molecular weight of 314.41 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine is sourced from PubChem (CID 162925908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).