3-[1-[(2-fluorophenyl)methyl]-3-[4-(sulfamoylamino)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;hydrochloride

C17H15ClFN7O3S — CID 162324845

IUPAC3-[1-[(2-fluorophenyl)methyl]-3-[4-(sulfamoylamino)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;hydrochloride
SMILESCl.NS(=O)(=O)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1
InChIInChI=1S/C17H14FN7O3S.ClH/c18-12-4-2-1-3-11(12)10-25-15(13-6-8-28-23-13)9-14(22-25)17-20-7-5-16(21-17)24-29(19,26)27;/h1-9H,10H2,(H2,19,26,27)(H,20,21,24);1H
InChIKeyAFBMIQMYXBQNHN-UHFFFAOYSA-N
MW451.87 g/mol
LogP2.22
Rot. Bonds6

About 3-[1-[(2-fluorophenyl)methyl]-3-[4-(sulfamoylamino)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;hydrochloride

3-[1-[(2-fluorophenyl)methyl]-3-[4-(sulfamoylamino)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;hydrochloride (PubChem CID 162324845) has the molecular formula C17H15ClFN7O3S and a molecular weight of 451.87 g/mol. Its IUPAC name is 3-[1-[(2-fluorophenyl)methyl]-3-[4-(sulfamoylamino)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name3-[1-[(2-fluorophenyl)methyl]-3-[4-(sulfamoylamino)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;hydrochloride
PubChem CID162324845
Molecular FormulaC17H15ClFN7O3S
Molecular Weight451.87 g/mol
Exact Mass451.06
IUPAC Name3-[1-[(2-fluorophenyl)methyl]-3-[4-(sulfamoylamino)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;hydrochloride
SMILESCl.NS(=O)(=O)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1
InChIInChI=1S/C17H14FN7O3S.ClH/c18-12-4-2-1-3-11(12)10-25-15(13-6-8-28-23-13)9-14(22-25)17-20-7-5-16(21-17)24-29(19,26)27;/h1-9H,10H2,(H2,19,26,27)(H,20,21,24);1H
InChIKeyAFBMIQMYXBQNHN-UHFFFAOYSA-N
XLogP2.22
TPSA141.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.87
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N'-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanediamide
CID 118233464
2,2,2-trifluoro-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide
CID 90446268
2-(benzenesulfonyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]acetamide
CID 90446217
methyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-oxopropanoate
CID 118962822
N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-hydroxypropanamide
CID 123568614
3-(dimethylsulfamoyl)-N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propanamide
CID 147685559
N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-2-methylsulfanylpropanamide
CID 144707791
N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-4-oxo-5-phenylpentanamide
CID 147223769
N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,3-oxazole-5-carboxamide
CID 90446476
N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-1,3-thiazole-5-carboxamide
CID 90446462
ethyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-hydroxy-2,2-dimethylpropanoate
CID 166725696
N-[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-3,5-dioxocyclohexane-1-carboxamide
CID 123837604

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-fluorophenyl)methyl]-3-[4-(sulfamoylamino)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;hydrochloride?
The IUPAC name of 3-[1-[(2-fluorophenyl)methyl]-3-[4-(sulfamoylamino)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;hydrochloride (CID 162324845) is 3-[1-[(2-fluorophenyl)methyl]-3-[4-(sulfamoylamino)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;hydrochloride.
What is the SMILES notation for 3-[1-[(2-fluorophenyl)methyl]-3-[4-(sulfamoylamino)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;hydrochloride?
The canonical SMILES for 3-[1-[(2-fluorophenyl)methyl]-3-[4-(sulfamoylamino)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;hydrochloride is Cl.NS(=O)(=O)Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1.
What is the InChIKey of 3-[1-[(2-fluorophenyl)methyl]-3-[4-(sulfamoylamino)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;hydrochloride?
The InChIKey is AFBMIQMYXBQNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN7O3S.ClH/c18-12-4-2-1-3-11(12)10-25-15(13-6-8-28-23-13)9-14(22-25)17-20-7-5-16(21-17)24-29(19,26)27;/h1-9H,10H2,(H2,19,26,27)(H,20,21,24);1H.
What are the key properties of 3-[1-[(2-fluorophenyl)methyl]-3-[4-(sulfamoylamino)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;hydrochloride?
3-[1-[(2-fluorophenyl)methyl]-3-[4-(sulfamoylamino)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;hydrochloride has a molecular weight of 451.87 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-fluorophenyl)methyl]-3-[4-(sulfamoylamino)pyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;hydrochloride is sourced from PubChem (CID 162324845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).