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

C28H31FN4O2 — CID 44715913

IUPAC1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(furan-2-ylmethyl)methanamine
SMILESCn1nc(-c2ccc(F)cc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1ccco1)Cc1ccco1
InChIInChI=1S/C28H31FN4O2/c1-31-28(15-27(30-31)20-6-8-22(29)9-7-20)26-19-33-11-10-21(26)14-23(33)16-32(17-24-4-2-12-34-24)18-25-5-3-13-35-25/h2-9,12-13,15,21,23,26H,10-11,14,16-19H2,1H3/t21-,23+,26-/m0/s1
InChIKeyBDTJITORJVQLJY-SYVJQLTCSA-N
MW474.58 g/mol
LogP5.29
Rot. Bonds8

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

1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(furan-2-ylmethyl)methanamine (PubChem CID 44715913) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(furan-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(furan-2-ylmethyl)methanamine
PubChem CID44715913
Molecular FormulaC28H31FN4O2
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC Name1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(furan-2-ylmethyl)methanamine
SMILESCn1nc(-c2ccc(F)cc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1ccco1)Cc1ccco1
InChIInChI=1S/C28H31FN4O2/c1-31-28(15-27(30-31)20-6-8-22(29)9-7-20)26-19-33-11-10-21(26)14-23(33)16-32(17-24-4-2-12-34-24)18-25-5-3-13-35-25/h2-9,12-13,15,21,23,26H,10-11,14,16-19H2,1H3/t21-,23+,26-/m0/s1
InChIKeyBDTJITORJVQLJY-SYVJQLTCSA-N
XLogP5.29
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(furan-2-ylmethyl)methanamine with MolForge

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Related Compounds

N,N-bis(furan-2-ylmethyl)-1-[5-[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 75061314
N,N-bis(furan-2-ylmethyl)-1-[5-(1-methyl-3-naphthalen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 75061316
1-[(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-(furan-2-ylmethyl)methanamine
CID 162887337
1-[(2R,4S,5S)-5-(3-cyclohexyl-1-methylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(furan-2-ylmethyl)methanamine
CID 163130371
N-[[5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
CID 74450901
N-(furan-2-ylmethyl)-1-[(2R,4S,5S)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 162804838
N-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 162936721
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
[5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 74736284
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
[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
CID 40779151
N-[[5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide
CID 74450891

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(furan-2-ylmethyl)methanamine?
The IUPAC name of 1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(furan-2-ylmethyl)methanamine (CID 44715913) is 1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(furan-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(furan-2-ylmethyl)methanamine?
The canonical SMILES for 1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(furan-2-ylmethyl)methanamine is Cn1nc(-c2ccc(F)cc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1ccco1)Cc1ccco1.
What is the InChIKey of 1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(furan-2-ylmethyl)methanamine?
The InChIKey is BDTJITORJVQLJY-SYVJQLTCSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-31-28(15-27(30-31)20-6-8-22(29)9-7-20)26-19-33-11-10-21(26)14-23(33)16-32(17-24-4-2-12-34-24)18-25-5-3-13-35-25/h2-9,12-13,15,21,23,26H,10-11,14,16-19H2,1H3/t21-,23+,26-/m0/s1.
What are the key properties of 1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(furan-2-ylmethyl)methanamine?
1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(furan-2-ylmethyl)methanamine has a molecular weight of 474.58 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N,N-bis(furan-2-ylmethyl)methanamine is sourced from PubChem (CID 44715913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).