4-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]sulfonyl-5-methyl-1,2-oxazole

C22H21FN6O3S — CID 71287466

IUPAC4-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]sulfonyl-5-methyl-1,2-oxazole
SMILESCc1oncc1S(=O)(=O)N1CCCC(c2cc(-c3ccc(F)cc3)nn2-c2ncccn2)C1
InChIInChI=1S/C22H21FN6O3S/c1-15-21(13-26-32-15)33(30,31)28-11-2-4-17(14-28)20-12-19(16-5-7-18(23)8-6-16)27-29(20)22-24-9-3-10-25-22/h3,5-10,12-13,17H,2,4,11,14H2,1H3
InChIKeyMVXQTBYPAKZVDR-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.33
Rot. Bonds5

About 4-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]sulfonyl-5-methyl-1,2-oxazole

4-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]sulfonyl-5-methyl-1,2-oxazole (PubChem CID 71287466) has the molecular formula C22H21FN6O3S and a molecular weight of 468.51 g/mol. Its IUPAC name is 4-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]sulfonyl-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name4-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]sulfonyl-5-methyl-1,2-oxazole
PubChem CID71287466
Molecular FormulaC22H21FN6O3S
Molecular Weight468.51 g/mol
Exact Mass468.14
IUPAC Name4-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]sulfonyl-5-methyl-1,2-oxazole
SMILESCc1oncc1S(=O)(=O)N1CCCC(c2cc(-c3ccc(F)cc3)nn2-c2ncccn2)C1
InChIInChI=1S/C22H21FN6O3S/c1-15-21(13-26-32-15)33(30,31)28-11-2-4-17(14-28)20-12-19(16-5-7-18(23)8-6-16)27-29(20)22-24-9-3-10-25-22/h3,5-10,12-13,17H,2,4,11,14H2,1H3
InChIKeyMVXQTBYPAKZVDR-UHFFFAOYSA-N
XLogP3.33
TPSA107.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Rel-(5R,8S)-10-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-2-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[D]pyrimidine
CID 110196804
N-(4,5-Dimethyl-3-isoxazolyl)-4'-(2-pyrimidinyl)-2'-[[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl][1,1'-biphenyl]-2-sulfonamide
CID 18663189
N-(4,5-dimethyl-3-isoxazolyl)-N-[(2-methoxyethoxy)methyl]-4'-(2-pyrimidinyl)-2'-[[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl][1,1'-biphenyl]-2-sulfonamide
CID 18663201
N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]benzenesulfonamide
CID 44555133
N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-propylphenyl]benzenesulfonamide
CID 44555134
N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)-2-[4-[(5-methyl-7-propyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl)methyl]phenyl]benzenesulfonamide
CID 44556191
2-[4-[[2-butyl-4-(6-methylpyridazin-3-yl)imidazol-1-yl]methyl]phenyl]-N-(4-fluoro-5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 44556357
N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methyl-2-[4-pyrimidin-2-yl-2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]benzenesulfonamide
CID 67661634
N-(4,5-dimethyl-1,2-oxazol-3-yl)-N-methyl-2-(2-pyrazol-1-yl-4-pyrimidin-2-ylphenyl)-6-(trifluoromethyl)benzenesulfonamide
CID 67663090
2-[3-(4-Fluorophenyl)-5-[1-[3-methyl-1-(2-methylpropyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]pyrazol-1-yl]pyrimidine
CID 68211638
[3-[3-(4-Fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-(5-propan-2-yl-1,2-oxazol-4-yl)methanone
CID 71287389
5-[3-[3-(4-Fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]-3-methyl-4,7-dihydro-2,1-benzoxazole
CID 71289174

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]sulfonyl-5-methyl-1,2-oxazole?
The IUPAC name of 4-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]sulfonyl-5-methyl-1,2-oxazole (CID 71287466) is 4-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]sulfonyl-5-methyl-1,2-oxazole.
What is the SMILES notation for 4-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]sulfonyl-5-methyl-1,2-oxazole?
The canonical SMILES for 4-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]sulfonyl-5-methyl-1,2-oxazole is Cc1oncc1S(=O)(=O)N1CCCC(c2cc(-c3ccc(F)cc3)nn2-c2ncccn2)C1.
What is the InChIKey of 4-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]sulfonyl-5-methyl-1,2-oxazole?
The InChIKey is MVXQTBYPAKZVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3S/c1-15-21(13-26-32-15)33(30,31)28-11-2-4-17(14-28)20-12-19(16-5-7-18(23)8-6-16)27-29(20)22-24-9-3-10-25-22/h3,5-10,12-13,17H,2,4,11,14H2,1H3.
What are the key properties of 4-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]sulfonyl-5-methyl-1,2-oxazole?
4-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]sulfonyl-5-methyl-1,2-oxazole has a molecular weight of 468.51 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidin-1-yl]sulfonyl-5-methyl-1,2-oxazole is sourced from PubChem (CID 71287466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).