4-[[[(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline

C27H34FN5 — CID 162797024

IUPAC4-[[[(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(CNC[C@H]2C[C@@H]3CCN2C[C@H]3c2cc(-c3ccc(F)cc3)nn2C)cc1
InChIInChI=1S/C27H34FN5/c1-31(2)23-10-4-19(5-11-23)16-29-17-24-14-21-12-13-33(24)18-25(21)27-15-26(30-32(27)3)20-6-8-22(28)9-7-20/h4-11,15,21,24-25,29H,12-14,16-18H2,1-3H3/t21-,24+,25+/m0/s1
InChIKeyZZQCNNHAICPHEC-FTBPSBKWSA-N
MW447.60 g/mol
LogP4.26
Rot. Bonds7

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

4-[[[(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline (PubChem CID 162797024) has the molecular formula C27H34FN5 and a molecular weight of 447.60 g/mol. Its IUPAC name is 4-[[[(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[[(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline
PubChem CID162797024
Molecular FormulaC27H34FN5
Molecular Weight447.60 g/mol
Exact Mass447.28
IUPAC Name4-[[[(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(CNC[C@H]2C[C@@H]3CCN2C[C@H]3c2cc(-c3ccc(F)cc3)nn2C)cc1
InChIInChI=1S/C27H34FN5/c1-31(2)23-10-4-19(5-11-23)16-29-17-24-14-21-12-13-33(24)18-25(21)27-15-26(30-32(27)3)20-6-8-22(28)9-7-20/h4-11,15,21,24-25,29H,12-14,16-18H2,1-3H3/t21-,24+,25+/m0/s1
InChIKeyZZQCNNHAICPHEC-FTBPSBKWSA-N
XLogP4.26
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[[(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline (CID 162797024) is 4-[[[(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[[(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[[(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline is CN(C)c1ccc(CNC[C@H]2C[C@@H]3CCN2C[C@H]3c2cc(-c3ccc(F)cc3)nn2C)cc1.
What is the InChIKey of 4-[[[(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline?
The InChIKey is ZZQCNNHAICPHEC-FTBPSBKWSA-N. The full InChI is InChI=1S/C27H34FN5/c1-31(2)23-10-4-19(5-11-23)16-29-17-24-14-21-12-13-33(24)18-25(21)27-15-26(30-32(27)3)20-6-8-22(28)9-7-20/h4-11,15,21,24-25,29H,12-14,16-18H2,1-3H3/t21-,24+,25+/m0/s1.
What are the key properties of 4-[[[(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline?
4-[[[(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline has a molecular weight of 447.60 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 162797024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).