N-[4-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide

C26H30FN5O3S — CID 162796757

IUPACN-[4-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3c2cc(-c3ccc(F)cc3)nn2C)cc1
InChIInChI=1S/C26H30FN5O3S/c1-17(33)29-21-7-9-23(10-8-21)36(34,35)28-15-22-13-19-11-12-32(22)16-24(19)26-14-25(30-31(26)2)18-3-5-20(27)6-4-18/h3-10,14,19,22,24,28H,11-13,15-16H2,1-2H3,(H,29,33)/t19-,22-,24+/m1/s1
InChIKeyHQOXMNGMCPRQFE-CKUXNOBLSA-N
MW511.62 g/mol
LogP3.34
Rot. Bonds7

About N-[4-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide

N-[4-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide (PubChem CID 162796757) has the molecular formula C26H30FN5O3S and a molecular weight of 511.62 g/mol. Its IUPAC name is N-[4-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
PubChem CID162796757
Molecular FormulaC26H30FN5O3S
Molecular Weight511.62 g/mol
Exact Mass511.21
IUPAC NameN-[4-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3c2cc(-c3ccc(F)cc3)nn2C)cc1
InChIInChI=1S/C26H30FN5O3S/c1-17(33)29-21-7-9-23(10-8-21)36(34,35)28-15-22-13-19-11-12-32(22)16-24(19)26-14-25(30-31(26)2)18-3-5-20(27)6-4-18/h3-10,14,19,22,24,28H,11-13,15-16H2,1-2H3,(H,29,33)/t19-,22-,24+/m1/s1
InChIKeyHQOXMNGMCPRQFE-CKUXNOBLSA-N
XLogP3.34
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide with MolForge

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Related Compounds

N-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 162936721
N-[4-[[(2R,4R,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 163005716
N-[[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-2-methoxyacetamide
CID 25389016
[5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
CID 74736284
N-[[5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]acetamide
CID 74735410
[(2R,4S,5S)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 162925908
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-[4-[[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 162888975
N-[4-[[(2R,4S,5R)-5-[6-[4-(dimethylamino)phenyl]-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 40776839
[(2R,4S,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
CID 40779151
N-[[(2R,4S,5R)-5-[3-(3,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]naphthalene-2-sulfonamide
CID 40779543
N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-sulfonamide
CID 40779187

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide (CID 162796757) is N-[4-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3c2cc(-c3ccc(F)cc3)nn2C)cc1.
What is the InChIKey of N-[4-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide?
The InChIKey is HQOXMNGMCPRQFE-CKUXNOBLSA-N. The full InChI is InChI=1S/C26H30FN5O3S/c1-17(33)29-21-7-9-23(10-8-21)36(34,35)28-15-22-13-19-11-12-32(22)16-24(19)26-14-25(30-31(26)2)18-3-5-20(27)6-4-18/h3-10,14,19,22,24,28H,11-13,15-16H2,1-2H3,(H,29,33)/t19-,22-,24+/m1/s1.
What are the key properties of N-[4-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide?
N-[4-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide has a molecular weight of 511.62 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2R,4R,5R)-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylsulfamoyl]phenyl]acetamide is sourced from PubChem (CID 162796757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).