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

C26H30FN5O — CID 25389045

IUPAC1-benzyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCn1nc(-c2ccc(F)cc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NCc1ccccc1
InChIInChI=1S/C26H30FN5O/c1-31-25(14-24(30-31)19-7-9-21(27)10-8-19)23-17-32-12-11-20(23)13-22(32)16-29-26(33)28-15-18-5-3-2-4-6-18/h2-10,14,20,22-23H,11-13,15-17H2,1H3,(H2,28,29,33)/t20-,22+,23-/m0/s1
InChIKeyDGODNMFOARJOKI-WWNPGLIZSA-N
MW447.56 g/mol
LogP3.90
Rot. Bonds6

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

1-benzyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 25389045) has the molecular formula C26H30FN5O and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-benzyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
PubChem CID25389045
Molecular FormulaC26H30FN5O
Molecular Weight447.56 g/mol
Exact Mass447.24
IUPAC Name1-benzyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
SMILESCn1nc(-c2ccc(F)cc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NCc1ccccc1
InChIInChI=1S/C26H30FN5O/c1-31-25(14-24(30-31)19-7-9-21(27)10-8-19)23-17-32-12-11-20(23)13-22(32)16-29-26(33)28-15-18-5-3-2-4-6-18/h2-10,14,20,22-23H,11-13,15-17H2,1H3,(H2,28,29,33)/t20-,22+,23-/m0/s1
InChIKeyDGODNMFOARJOKI-WWNPGLIZSA-N
XLogP3.90
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-benzyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The IUPAC name of 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) is 1-benzyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea.
What is the SMILES notation for 1-benzyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The canonical SMILES for 1-benzyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is Cn1nc(-c2ccc(F)cc2)cc1[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
The InChIKey is DGODNMFOARJOKI-WWNPGLIZSA-N. The full InChI is InChI=1S/C26H30FN5O/c1-31-25(14-24(30-31)19-7-9-21(27)10-8-19)23-17-32-12-11-20(23)13-22(32)16-29-26(33)28-15-18-5-3-2-4-6-18/h2-10,14,20,22-23H,11-13,15-17H2,1H3,(H2,28,29,33)/t20-,22+,23-/m0/s1.
What are the key properties of 1-benzyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
1-benzyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea has a molecular weight of 447.56 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea is sourced from PubChem (CID 25389045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).