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

C26H27FN6O — CID 25389588

IUPAC1-(3-cyanophenyl)-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)Nc1cccc(C#N)c1
InChIInChI=1S/C26H27FN6O/c1-32-25(13-24(31-32)18-5-7-20(27)8-6-18)23-16-33-10-9-19(23)12-22(33)15-29-26(34)30-21-4-2-3-17(11-21)14-28/h2-8,11,13,19,22-23H,9-10,12,15-16H2,1H3,(H2,29,30,34)/t19-,22+,23-/m0/s1
InChIKeyFSCCPZBMEKPTKM-PMOQBDJRSA-N
MW458.54 g/mol
LogP4.10
Rot. Bonds5

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

1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (PubChem CID 25389588) has the molecular formula C26H27FN6O and a molecular weight of 458.54 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-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-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
PubChem CID25389588
Molecular FormulaC26H27FN6O
Molecular Weight458.54 g/mol
Exact Mass458.22
IUPAC Name1-(3-cyanophenyl)-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)Nc1cccc(C#N)c1
InChIInChI=1S/C26H27FN6O/c1-32-25(13-24(31-32)18-5-7-20(27)8-6-18)23-16-33-10-9-19(23)12-22(33)15-29-26(34)30-21-4-2-3-17(11-21)14-28/h2-8,11,13,19,22-23H,9-10,12,15-16H2,1H3,(H2,29,30,34)/t19-,22+,23-/m0/s1
InChIKeyFSCCPZBMEKPTKM-PMOQBDJRSA-N
XLogP4.10
TPSA85.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-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-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea (CID 25389588) is 1-(3-cyanophenyl)-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-(3-cyanophenyl)-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-(3-cyanophenyl)-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)Nc1cccc(C#N)c1.
What is the InChIKey of 1-(3-cyanophenyl)-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 FSCCPZBMEKPTKM-PMOQBDJRSA-N. The full InChI is InChI=1S/C26H27FN6O/c1-32-25(13-24(31-32)18-5-7-20(27)8-6-18)23-16-33-10-9-19(23)12-22(33)15-29-26(34)30-21-4-2-3-17(11-21)14-28/h2-8,11,13,19,22-23H,9-10,12,15-16H2,1H3,(H2,29,30,34)/t19-,22+,23-/m0/s1.
What are the key properties of 1-(3-cyanophenyl)-3-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea?
1-(3-cyanophenyl)-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 458.54 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-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 25389588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).