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

C22H29FN4O2 — CID 40779151

IUPAC[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
SMILESCCCNC(=O)OC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc(F)cc2)nn1C
InChIInChI=1S/C22H29FN4O2/c1-3-9-24-22(28)29-14-18-11-16-8-10-27(18)13-19(16)21-12-20(25-26(21)2)15-4-6-17(23)7-5-15/h4-7,12,16,18-19H,3,8-11,13-14H2,1-2H3,(H,24,28)/t16-,18+,19-/m0/s1
InChIKeyJENOSBWVRULIQQ-UHOSZYNNSA-N
MW400.50 g/mol
LogP3.54
Rot. Bonds6

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

[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate (PubChem CID 40779151) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is [(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
PubChem CID40779151
Molecular FormulaC22H29FN4O2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC Name[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
SMILESCCCNC(=O)OC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc(F)cc2)nn1C
InChIInChI=1S/C22H29FN4O2/c1-3-9-24-22(28)29-14-18-11-16-8-10-27(18)13-19(16)21-12-20(25-26(21)2)15-4-6-17(23)7-5-15/h4-7,12,16,18-19H,3,8-11,13-14H2,1-2H3,(H,24,28)/t16-,18+,19-/m0/s1
InChIKeyJENOSBWVRULIQQ-UHOSZYNNSA-N
XLogP3.54
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate?
The IUPAC name of [(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate (CID 40779151) is [(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate.
What is the SMILES notation for [(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate?
The canonical SMILES for [(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate is CCCNC(=O)OC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(-c2ccc(F)cc2)nn1C.
What is the InChIKey of [(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate?
The InChIKey is JENOSBWVRULIQQ-UHOSZYNNSA-N. The full InChI is InChI=1S/C22H29FN4O2/c1-3-9-24-22(28)29-14-18-11-16-8-10-27(18)13-19(16)21-12-20(25-26(21)2)15-4-6-17(23)7-5-15/h4-7,12,16,18-19H,3,8-11,13-14H2,1-2H3,(H,24,28)/t16-,18+,19-/m0/s1.
What are the key properties of [(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate?
[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate has a molecular weight of 400.50 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate is sourced from PubChem (CID 40779151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).