(1S)-1-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine

C19H19BrF2N2O2S — CID 139544206

IUPAC(1S)-1-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine
SMILESCC(C)(C#Cc1ccc(Br)c([C@@H](N)Cc2cc(F)cc(F)c2)n1)S(C)(=O)=O
InChIInChI=1S/C19H19BrF2N2O2S/c1-19(2,27(3,25)26)7-6-15-4-5-16(20)18(24-15)17(23)10-12-8-13(21)11-14(22)9-12/h4-5,8-9,11,17H,10,23H2,1-3H3/t17-/m0/s1
InChIKeyNDHZVDHNQBQXQF-KRWDZBQOSA-N
MW457.34 g/mol
LogP3.54
Rot. Bonds4

About (1S)-1-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine

(1S)-1-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine (PubChem CID 139544206) has the molecular formula C19H19BrF2N2O2S and a molecular weight of 457.34 g/mol. Its IUPAC name is (1S)-1-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine
PubChem CID139544206
Molecular FormulaC19H19BrF2N2O2S
Molecular Weight457.34 g/mol
Exact Mass456.03
IUPAC Name(1S)-1-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine
SMILESCC(C)(C#Cc1ccc(Br)c([C@@H](N)Cc2cc(F)cc(F)c2)n1)S(C)(=O)=O
InChIInChI=1S/C19H19BrF2N2O2S/c1-19(2,27(3,25)26)7-6-15-4-5-16(20)18(24-15)17(23)10-12-8-13(21)11-14(22)9-12/h4-5,8-9,11,17H,10,23H2,1-3H3/t17-/m0/s1
InChIKeyNDHZVDHNQBQXQF-KRWDZBQOSA-N
XLogP3.54
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine?
The IUPAC name of (1S)-1-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine (CID 139544206) is (1S)-1-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine.
What is the SMILES notation for (1S)-1-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine?
The canonical SMILES for (1S)-1-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine is CC(C)(C#Cc1ccc(Br)c([C@@H](N)Cc2cc(F)cc(F)c2)n1)S(C)(=O)=O.
What is the InChIKey of (1S)-1-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine?
The InChIKey is NDHZVDHNQBQXQF-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19BrF2N2O2S/c1-19(2,27(3,25)26)7-6-15-4-5-16(20)18(24-15)17(23)10-12-8-13(21)11-14(22)9-12/h4-5,8-9,11,17H,10,23H2,1-3H3/t17-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine?
(1S)-1-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine has a molecular weight of 457.34 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine is sourced from PubChem (CID 139544206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).