tert-butyl (3S)-3-(6-bromo-3-fluoro-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]-4,4-difluorobutanoate

C17H24BrF3N2O3S — CID 86732172

IUPACtert-butyl (3S)-3-(6-bromo-3-fluoro-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]-4,4-difluorobutanoate
SMILESCC(C)(C)OC(=O)C[C@](N[S@](=O)C(C)(C)C)(c1nc(Br)ccc1F)C(F)F
InChIInChI=1S/C17H24BrF3N2O3S/c1-15(2,3)26-12(24)9-17(14(20)21,23-27(25)16(4,5)6)13-10(19)7-8-11(18)22-13/h7-8,14,23H,9H2,1-6H3/t17-,27+/m0/s1
InChIKeyUGMLQJGJAUIJBW-CBZJRKILSA-N
MW473.36 g/mol
LogP4.23
Rot. Bonds6

About tert-butyl (3S)-3-(6-bromo-3-fluoro-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]-4,4-difluorobutanoate

tert-butyl (3S)-3-(6-bromo-3-fluoro-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]-4,4-difluorobutanoate (PubChem CID 86732172) has the molecular formula C17H24BrF3N2O3S and a molecular weight of 473.36 g/mol. Its IUPAC name is tert-butyl (3S)-3-(6-bromo-3-fluoro-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]-4,4-difluorobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(6-bromo-3-fluoro-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]-4,4-difluorobutanoate
PubChem CID86732172
Molecular FormulaC17H24BrF3N2O3S
Molecular Weight473.36 g/mol
Exact Mass472.06
IUPAC Nametert-butyl (3S)-3-(6-bromo-3-fluoro-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]-4,4-difluorobutanoate
SMILESCC(C)(C)OC(=O)C[C@](N[S@](=O)C(C)(C)C)(c1nc(Br)ccc1F)C(F)F
InChIInChI=1S/C17H24BrF3N2O3S/c1-15(2,3)26-12(24)9-17(14(20)21,23-27(25)16(4,5)6)13-10(19)7-8-11(18)22-13/h7-8,14,23H,9H2,1-6H3/t17-,27+/m0/s1
InChIKeyUGMLQJGJAUIJBW-CBZJRKILSA-N
XLogP4.23
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-(6-bromo-3-fluoro-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]-4,4-difluorobutanoate with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(6-bromo-3-fluoro-2-pyridinyl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90373098
tert-butyl (3S)-3-(6-bromo-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate
CID 59250801
(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
tert-butyl (3S)-3-(5-bromo-2-chloro-3-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]butanoate
CID 88589033
tert-butyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-(3-chloro-2-fluorophenyl)butanoate
CID 90375567
(2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-2-fluoro-3-(2-fluorophenyl)butanoic acid
CID 121334914
ethyl (2R,3R)-3-(5-bromo-2-fluorophenyl)-3-[[(R)-tert-butylsulfinyl]amino]-2,4,4-trifluorobutanoate
CID 88994767
(R)-N-[(2S)-1,1-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 163710470
tert-butyl 3-(tert-butylsulfinylamino)-4,4,4-trifluoro-3-(4-nitrophenyl)butanoate
CID 78111880
(R)-N-[(2S)-2-(3-bromo-4-fluorophenyl)-4-oxopentan-2-yl]-2-methylpropane-2-sulfinamide
CID 118305834
tert-butyl 3-(6-bromo-2-pyridinyl)-3-oxopropanoate
CID 162531785
tert-butyl (3S)-3-[[(S)-tert-butylsulfinyl]amino]-4,4,4-trifluoro-3-(3-methoxyphenyl)butanoate
CID 71560252

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(6-bromo-3-fluoro-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]-4,4-difluorobutanoate?
The IUPAC name of tert-butyl (3S)-3-(6-bromo-3-fluoro-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]-4,4-difluorobutanoate (CID 86732172) is tert-butyl (3S)-3-(6-bromo-3-fluoro-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]-4,4-difluorobutanoate.
What is the SMILES notation for tert-butyl (3S)-3-(6-bromo-3-fluoro-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]-4,4-difluorobutanoate?
The canonical SMILES for tert-butyl (3S)-3-(6-bromo-3-fluoro-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]-4,4-difluorobutanoate is CC(C)(C)OC(=O)C[C@](N[S@](=O)C(C)(C)C)(c1nc(Br)ccc1F)C(F)F.
What is the InChIKey of tert-butyl (3S)-3-(6-bromo-3-fluoro-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]-4,4-difluorobutanoate?
The InChIKey is UGMLQJGJAUIJBW-CBZJRKILSA-N. The full InChI is InChI=1S/C17H24BrF3N2O3S/c1-15(2,3)26-12(24)9-17(14(20)21,23-27(25)16(4,5)6)13-10(19)7-8-11(18)22-13/h7-8,14,23H,9H2,1-6H3/t17-,27+/m0/s1.
What are the key properties of tert-butyl (3S)-3-(6-bromo-3-fluoro-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]-4,4-difluorobutanoate?
tert-butyl (3S)-3-(6-bromo-3-fluoro-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]-4,4-difluorobutanoate has a molecular weight of 473.36 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(6-bromo-3-fluoro-2-pyridinyl)-3-[[(R)-tert-butylsulfinyl]amino]-4,4-difluorobutanoate is sourced from PubChem (CID 86732172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).