3-bromo-2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine;3-bromo-2-methylpyridine;3-bromopyridine-2-carbaldehyde;(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine;tert-butyl (2S)-2-(3-bromo-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]ethanesulfinate;dihydrochloride

C61H60Br5Cl2F9N6O4S2 — CID 159750758

About 3-bromo-2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine;3-bromo-2-methylpyridine;3-bromopyridine-2-carbaldehyde;(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine;tert-butyl (2S)-2-(3-bromo-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]ethanesulfinate;dihydrochloride

3-bromo-2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine;3-bromo-2-methylpyridine;3-bromopyridine-2-carbaldehyde;(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine;tert-butyl (2S)-2-(3-bromo-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]ethanesulfinate;dihydrochloride (PubChem CID 159750758) has the molecular formula C61H60Br5Cl2F9N6O4S2 and a molecular weight of 1646.73 g/mol. Its IUPAC name is 3-bromo-2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine;3-bromo-2-methylpyridine;3-bromopyridine-2-carbaldehyde;(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine;tert-butyl (2S)-2-(3-bromo-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]ethanesulfinate;dihydrochloride.

Molecular Properties

• Compound Name: 3-bromo-2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine;3-bromo-2-methylpyridine;3-bromopyridine-2-carbaldehyde;(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine;tert-butyl (2S)-2-(3-bromo-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]ethanesulfinate;dihydrochloride
• PubChem CID: 159750758
• Molecular Formula: C61H60Br5Cl2F9N6O4S2
• Molecular Weight: 1646.73 g/mol
• Exact Mass: 1639.93
• IUPAC Name: 3-bromo-2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine;3-bromo-2-methylpyridine;3-bromopyridine-2-carbaldehyde;(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine;tert-butyl (2S)-2-(3-bromo-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]ethanesulfinate;dihydrochloride
• SMILES: CC(C)(C)OS(=O)C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1Br.CC(C)(C)[S@](=O)C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1Br.Cc1ncccc1Br.Cl.Cl.N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1Br.O=Cc1ncccc1Br
• InChI: InChI=1S/C18H19BrF3NO2S.C18H19BrF3NOS.C13H10BrF3N2.C6H4BrNO.C6H6BrN.2ClH/c1-17(2,3)25-26(24)11-14(16-15(19)5-4-10-23-16)12-6-8-13(9-7-12)18(20,21)22;1-17(2,3)25(24)11-14(16-15(19)5-4-10-23-16)12-6-8-13(9-7-12)18(20,21)22;14-10-2-1-7-19-12(10)11(18)8-3-5-9(6-4-8)13(15,16)17;7-5-2-1-3-8-6(5)4-9;1-5-6(7)3-2-4-8-5;;/h4-10,14H,11H2,1-3H3;4-10,14H,11H2,1-3H3;1-7,11H,18H2;1-4H;2-4H,1H3;2*1H/t14-,26?;14-,25+;11-;;;;/m000..../s1
• InChIKey: UYWLTYYKCGTOHL-RASDNSLLSA-N
• XLogP: 19.58
• TPSA: 150.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1646.73
LogP ≤ 5	19.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine;3-bromo-2-methylpyridine;3-bromopyridine-2-carbaldehyde;(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine;tert-butyl (2S)-2-(3-bromo-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]ethanesulfinate;dihydrochloride?

The IUPAC name of 3-bromo-2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine;3-bromo-2-methylpyridine;3-bromopyridine-2-carbaldehyde;(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine;tert-butyl (2S)-2-(3-bromo-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]ethanesulfinate;dihydrochloride (CID 159750758) is 3-bromo-2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine;3-bromo-2-methylpyridine;3-bromopyridine-2-carbaldehyde;(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine;tert-butyl (2S)-2-(3-bromo-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]ethanesulfinate;dihydrochloride.

What is the SMILES notation for 3-bromo-2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine;3-bromo-2-methylpyridine;3-bromopyridine-2-carbaldehyde;(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine;tert-butyl (2S)-2-(3-bromo-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]ethanesulfinate;dihydrochloride?

The canonical SMILES for 3-bromo-2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine;3-bromo-2-methylpyridine;3-bromopyridine-2-carbaldehyde;(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine;tert-butyl (2S)-2-(3-bromo-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]ethanesulfinate;dihydrochloride is CC(C)(C)OS(=O)C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1Br.CC(C)(C)[S@](=O)C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1Br.Cc1ncccc1Br.Cl.Cl.N[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1Br.O=Cc1ncccc1Br.

What is the InChIKey of 3-bromo-2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine;3-bromo-2-methylpyridine;3-bromopyridine-2-carbaldehyde;(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine;tert-butyl (2S)-2-(3-bromo-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]ethanesulfinate;dihydrochloride?

The InChIKey is UYWLTYYKCGTOHL-RASDNSLLSA-N. The full InChI is InChI=1S/C18H19BrF3NO2S.C18H19BrF3NOS.C13H10BrF3N2.C6H4BrNO.C6H6BrN.2ClH/c1-17(2,3)25-26(24)11-14(16-15(19)5-4-10-23-16)12-6-8-13(9-7-12)18(20,21)22;1-17(2,3)25(24)11-14(16-15(19)5-4-10-23-16)12-6-8-13(9-7-12)18(20,21)22;14-10-2-1-7-19-12(10)11(18)8-3-5-9(6-4-8)13(15,16)17;7-5-2-1-3-8-6(5)4-9;1-5-6(7)3-2-4-8-5;;/h4-10,14H,11H2,1-3H3;4-10,14H,11H2,1-3H3;1-7,11H,18H2;1-4H;2-4H,1H3;2*1H/t14-,26?;14-,25+;11-;;;;/m000..../s1.

What are the key properties of 3-bromo-2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine;3-bromo-2-methylpyridine;3-bromopyridine-2-carbaldehyde;(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine;tert-butyl (2S)-2-(3-bromo-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]ethanesulfinate;dihydrochloride?

3-bromo-2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine;3-bromo-2-methylpyridine;3-bromopyridine-2-carbaldehyde;(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine;tert-butyl (2S)-2-(3-bromo-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]ethanesulfinate;dihydrochloride has a molecular weight of 1646.73 g/mol, XLogP of 19.58, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]pyridine;3-bromo-2-methylpyridine;3-bromopyridine-2-carbaldehyde;(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine;tert-butyl (2S)-2-(3-bromo-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]ethanesulfinate;dihydrochloride is sourced from PubChem (CID 159750758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).