[[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butyl-oxidosulfanium

C17H22BrF2N3O2S — CID 173487326

IUPAC[[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@](C)(c1cnn(-c2cccc(Br)c2)c1)C(F)(F)CO
InChIInChI=1S/C17H22BrF2N3O2S/c1-15(2,3)26(25)22-16(4,17(19,20)11-24)12-9-21-23(10-12)14-7-5-6-13(18)8-14/h5-10,22,24H,11H2,1-4H3/t16-,26?/m1/s1
InChIKeyNXNOXPLFIMOKRS-DIERRCTGSA-N
MW450.35 g/mol
LogP3.53
Rot. Bonds6

About [[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butyl-oxidosulfanium

[[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butyl-oxidosulfanium (PubChem CID 173487326) has the molecular formula C17H22BrF2N3O2S and a molecular weight of 450.35 g/mol. Its IUPAC name is [[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butyl-oxidosulfanium
PubChem CID173487326
Molecular FormulaC17H22BrF2N3O2S
Molecular Weight450.35 g/mol
Exact Mass449.06
IUPAC Name[[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butyl-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@](C)(c1cnn(-c2cccc(Br)c2)c1)C(F)(F)CO
InChIInChI=1S/C17H22BrF2N3O2S/c1-15(2,3)26(25)22-16(4,17(19,20)11-24)12-9-21-23(10-12)14-7-5-6-13(18)8-14/h5-10,22,24H,11H2,1-4H3/t16-,26?/m1/s1
InChIKeyNXNOXPLFIMOKRS-DIERRCTGSA-N
XLogP3.53
TPSA73.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butyl-oxidosulfanium (CID 173487326) is [[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butyl-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@](C)(c1cnn(-c2cccc(Br)c2)c1)C(F)(F)CO.
What is the InChIKey of [[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butyl-oxidosulfanium?
The InChIKey is NXNOXPLFIMOKRS-DIERRCTGSA-N. The full InChI is InChI=1S/C17H22BrF2N3O2S/c1-15(2,3)26(25)22-16(4,17(19,20)11-24)12-9-21-23(10-12)14-7-5-6-13(18)8-14/h5-10,22,24H,11H2,1-4H3/t16-,26?/m1/s1.
What are the key properties of [[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butyl-oxidosulfanium?
[[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 450.35 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-2-[1-(3-bromophenyl)pyrazol-4-yl]-3,3-difluoro-4-hydroxybutan-2-yl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 173487326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).