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

C23H27FN4O — CID 162887337

IUPAC1-[(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-(furan-2-ylmethyl)methanamine
SMILESCn1nc(-c2ccc(F)cc2)cc1[C@@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccco1
InChIInChI=1S/C23H27FN4O/c1-27-23(12-22(26-27)16-4-6-18(24)7-5-16)21-15-28-9-8-17(21)11-19(28)13-25-14-20-3-2-10-29-20/h2-7,10,12,17,19,21,25H,8-9,11,13-15H2,1H3/t17-,19+,21+/m0/s1
InChIKeyZYQHDAPHOFBVAS-FBBABVLZSA-N
MW394.49 g/mol
LogP3.79
Rot. Bonds6

About 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

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 (PubChem CID 162887337) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-(furan-2-ylmethyl)methanamine
PubChem CID162887337
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC Name1-[(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-(furan-2-ylmethyl)methanamine
SMILESCn1nc(-c2ccc(F)cc2)cc1[C@@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccco1
InChIInChI=1S/C23H27FN4O/c1-27-23(12-22(26-27)16-4-6-18(24)7-5-16)21-15-28-9-8-17(21)11-19(28)13-25-14-20-3-2-10-29-20/h2-7,10,12,17,19,21,25H,8-9,11,13-15H2,1H3/t17-,19+,21+/m0/s1
InChIKeyZYQHDAPHOFBVAS-FBBABVLZSA-N
XLogP3.79
TPSA46.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-(furan-2-ylmethyl)-1-[5-[3-(2-methoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 75061351
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
N-[[5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]furan-2-carboxamide
CID 74450901
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
N-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 162936721
[(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 162925908
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
1-[(2R,4S,5S)-5-[3-(furan-2-yl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine
CID 162915393
5-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 162808690
N-[[5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide
CID 74450891
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nc(-c2ccc(F)cc2)cc1[C@@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccco1.
What is the InChIKey of 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?
The InChIKey is ZYQHDAPHOFBVAS-FBBABVLZSA-N. The full InChI is InChI=1S/C23H27FN4O/c1-27-23(12-22(26-27)16-4-6-18(24)7-5-16)21-15-28-9-8-17(21)11-19(28)13-25-14-20-3-2-10-29-20/h2-7,10,12,17,19,21,25H,8-9,11,13-15H2,1H3/t17-,19+,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 394.49 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162887337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).