[[(1R)-1-[8-bromo-6-(fluoromethyl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-tert-butyl-oxidosulfanium

C14H19BrFN3OS — CID 175615677

IUPAC[[(1R)-1-[8-bromo-6-(fluoromethyl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-tert-butyl-oxidosulfanium
SMILESC[C@@H](N[S+]([O-])C(C)(C)C)c1cn2cc(CF)cc(Br)c2n1
InChIInChI=1S/C14H19BrFN3OS/c1-9(18-21(20)14(2,3)4)12-8-19-7-10(6-16)5-11(15)13(19)17-12/h5,7-9,18H,6H2,1-4H3/t9-,21?/m1/s1
InChIKeyWWAAAMKPYSWXRZ-AVBQWDGQSA-N
MW376.30 g/mol
LogP3.68
Rot. Bonds4

About [[(1R)-1-[8-bromo-6-(fluoromethyl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-tert-butyl-oxidosulfanium

[[(1R)-1-[8-bromo-6-(fluoromethyl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-tert-butyl-oxidosulfanium (PubChem CID 175615677) has the molecular formula C14H19BrFN3OS and a molecular weight of 376.30 g/mol. Its IUPAC name is [[(1R)-1-[8-bromo-6-(fluoromethyl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-tert-butyl-oxidosulfanium.

Molecular Properties

Compound Name[[(1R)-1-[8-bromo-6-(fluoromethyl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-tert-butyl-oxidosulfanium
PubChem CID175615677
Molecular FormulaC14H19BrFN3OS
Molecular Weight376.30 g/mol
Exact Mass375.04
IUPAC Name[[(1R)-1-[8-bromo-6-(fluoromethyl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-tert-butyl-oxidosulfanium
SMILESC[C@@H](N[S+]([O-])C(C)(C)C)c1cn2cc(CF)cc(Br)c2n1
InChIInChI=1S/C14H19BrFN3OS/c1-9(18-21(20)14(2,3)4)12-8-19-7-10(6-16)5-11(15)13(19)17-12/h5,7-9,18H,6H2,1-4H3/t9-,21?/m1/s1
InChIKeyWWAAAMKPYSWXRZ-AVBQWDGQSA-N
XLogP3.68
TPSA52.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [[(1R)-1-[8-bromo-6-(fluoromethyl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-tert-butyl-oxidosulfanium?
The IUPAC name of [[(1R)-1-[8-bromo-6-(fluoromethyl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-tert-butyl-oxidosulfanium (CID 175615677) is [[(1R)-1-[8-bromo-6-(fluoromethyl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-tert-butyl-oxidosulfanium.
What is the SMILES notation for [[(1R)-1-[8-bromo-6-(fluoromethyl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-tert-butyl-oxidosulfanium?
The canonical SMILES for [[(1R)-1-[8-bromo-6-(fluoromethyl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-tert-butyl-oxidosulfanium is C[C@@H](N[S+]([O-])C(C)(C)C)c1cn2cc(CF)cc(Br)c2n1.
What is the InChIKey of [[(1R)-1-[8-bromo-6-(fluoromethyl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-tert-butyl-oxidosulfanium?
The InChIKey is WWAAAMKPYSWXRZ-AVBQWDGQSA-N. The full InChI is InChI=1S/C14H19BrFN3OS/c1-9(18-21(20)14(2,3)4)12-8-19-7-10(6-16)5-11(15)13(19)17-12/h5,7-9,18H,6H2,1-4H3/t9-,21?/m1/s1.
What are the key properties of [[(1R)-1-[8-bromo-6-(fluoromethyl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-tert-butyl-oxidosulfanium?
[[(1R)-1-[8-bromo-6-(fluoromethyl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-tert-butyl-oxidosulfanium has a molecular weight of 376.30 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R)-1-[8-bromo-6-(fluoromethyl)imidazo[1,2-a]pyridin-2-yl]ethyl]amino]-tert-butyl-oxidosulfanium is sourced from PubChem (CID 175615677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).