(S)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-methylpropane-2-sulfinamide

C18H30BrF3N2O2SSi — CID 141461732

IUPAC(S)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC[Si](CC)(CC)c1cc(Br)nc([C@](CO)(N[S@@](=O)C(C)(C)C)C(F)F)c1F
InChIInChI=1S/C18H30BrF3N2O2SSi/c1-7-28(8-2,9-3)12-10-13(19)23-15(14(12)20)18(11-25,16(21)22)24-27(26)17(4,5)6/h10,16,24-25H,7-9,11H2,1-6H3/t18-,27-/m0/s1
InChIKeyNSUZSTGAUGDLNB-MYUZEXMDSA-N
MW503.50 g/mol
LogP4.20
Rot. Bonds9

About (S)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-methylpropane-2-sulfinamide

(S)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 141461732) has the molecular formula C18H30BrF3N2O2SSi and a molecular weight of 503.50 g/mol. Its IUPAC name is (S)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID141461732
Molecular FormulaC18H30BrF3N2O2SSi
Molecular Weight503.50 g/mol
Exact Mass502.09
IUPAC Name(S)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC[Si](CC)(CC)c1cc(Br)nc([C@](CO)(N[S@@](=O)C(C)(C)C)C(F)F)c1F
InChIInChI=1S/C18H30BrF3N2O2SSi/c1-7-28(8-2,9-3)12-10-13(19)23-15(14(12)20)18(11-25,16(21)22)24-27(26)17(4,5)6/h10,16,24-25H,7-9,11H2,1-6H3/t18-,27-/m0/s1
InChIKeyNSUZSTGAUGDLNB-MYUZEXMDSA-N
XLogP4.20
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-methylpropane-2-sulfinamide (CID 141461732) is (S)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-methylpropane-2-sulfinamide is CC[Si](CC)(CC)c1cc(Br)nc([C@](CO)(N[S@@](=O)C(C)(C)C)C(F)F)c1F.
What is the InChIKey of (S)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is NSUZSTGAUGDLNB-MYUZEXMDSA-N. The full InChI is InChI=1S/C18H30BrF3N2O2SSi/c1-7-28(8-2,9-3)12-10-13(19)23-15(14(12)20)18(11-25,16(21)22)24-27(26)17(4,5)6/h10,16,24-25H,7-9,11H2,1-6H3/t18-,27-/m0/s1.
What are the key properties of (S)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-methylpropane-2-sulfinamide?
(S)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 503.50 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(2R)-2-(6-bromo-3-fluoro-4-triethylsilyl-2-pyridinyl)-1,1-difluoro-3-hydroxypropan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 141461732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).