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

C26H29FN4O — CID 25389022

IUPACN-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccc(F)cc3)nn2C)cc1
InChIInChI=1S/C26H29FN4O/c1-17-3-5-19(6-4-17)26(32)28-15-22-13-20-11-12-31(22)16-23(20)25-14-24(29-30(25)2)18-7-9-21(27)10-8-18/h3-10,14,20,22-23H,11-13,15-16H2,1-2H3,(H,28,32)/t20-,22+,23-/m0/s1
InChIKeyHPJMFFJNBQMKGD-WWNPGLIZSA-N
MW432.54 g/mol
LogP4.14
Rot. Bonds5

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

N-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide (PubChem CID 25389022) has the molecular formula C26H29FN4O and a molecular weight of 432.54 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
PubChem CID25389022
Molecular FormulaC26H29FN4O
Molecular Weight432.54 g/mol
Exact Mass432.23
IUPAC NameN-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccc(F)cc3)nn2C)cc1
InChIInChI=1S/C26H29FN4O/c1-17-3-5-19(6-4-17)26(32)28-15-22-13-20-11-12-31(22)16-23(20)25-14-24(29-30(25)2)18-7-9-21(27)10-8-18/h3-10,14,20,22-23H,11-13,15-16H2,1-2H3,(H,28,32)/t20-,22+,23-/m0/s1
InChIKeyHPJMFFJNBQMKGD-WWNPGLIZSA-N
XLogP4.14
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide?
The IUPAC name of N-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide (CID 25389022) is N-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide is Cc1ccc(C(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3c2cc(-c3ccc(F)cc3)nn2C)cc1.
What is the InChIKey of N-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide?
The InChIKey is HPJMFFJNBQMKGD-WWNPGLIZSA-N. The full InChI is InChI=1S/C26H29FN4O/c1-17-3-5-19(6-4-17)26(32)28-15-22-13-20-11-12-31(22)16-23(20)25-14-24(29-30(25)2)18-7-9-21(27)10-8-18/h3-10,14,20,22-23H,11-13,15-16H2,1-2H3,(H,28,32)/t20-,22+,23-/m0/s1.
What are the key properties of N-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide?
N-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide has a molecular weight of 432.54 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide is sourced from PubChem (CID 25389022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).