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 (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate;dihydrochloride

C62H60Br5Cl2F9N6O4S — CID 159098649

IUPAC3-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 (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate;dihydrochloride
SMILESCC(C)(C)OC(=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
InChIInChI=1S/C19H19BrF3NO2.C18H19BrF3NOS.C13H10BrF3N2.C6H4BrNO.C6H6BrN.2ClH/c1-18(2,3)26-16(25)11-14(17-15(20)5-4-10-24-17)12-6-8-13(9-7-12)19(21,22)23;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-;14-,25+;11-;;;;/m000..../s1
InChIKeyUIQVZYWJWRFHFV-KPMBSKPKSA-N
MW1626.67 g/mol
LogP19.83
Rot. Bonds11

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 (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate;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 (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate;dihydrochloride (PubChem CID 159098649) has the molecular formula C62H60Br5Cl2F9N6O4S and a molecular weight of 1626.67 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 (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate;dihydrochloride.

Molecular Properties

Compound Name3-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 (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate;dihydrochloride
PubChem CID159098649
Molecular FormulaC62H60Br5Cl2F9N6O4S
Molecular Weight1626.67 g/mol
Exact Mass1619.95
IUPAC Name3-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 (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate;dihydrochloride
SMILESCC(C)(C)OC(=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
InChIInChI=1S/C19H19BrF3NO2.C18H19BrF3NOS.C13H10BrF3N2.C6H4BrNO.C6H6BrN.2ClH/c1-18(2,3)26-16(25)11-14(17-15(20)5-4-10-24-17)12-6-8-13(9-7-12)19(21,22)23;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-;14-,25+;11-;;;;/m000..../s1
InChIKeyUIQVZYWJWRFHFV-KPMBSKPKSA-N
XLogP19.83
TPSA150.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001626.67
LogP ≤ 519.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate;dihydrochloride with MolForge

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Related Compounds

1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpyridine;(S)-2-methyl-N-[(3-methyl-2-pyridinyl)methylidene]propane-2-sulfinamide;(S)-2-methylpropane-2-sulfinamide;3-methylpyridine-2-carbaldehyde;bis((S)-(3-methyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);dihydrochloride
CID 158921806
1-bromo-4-(trifluoromethyl)benzene;2-[(1S)-2-[(R)-tert-butylsulfinyl]-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methoxypyridine;3-methoxypyridine-2-carbaldehyde;(S)-N-[(3-methoxy-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;bis((S)-(3-methoxy-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine);(S)-2-methylpropane-2-sulfinamide
CID 157256120
benzyl (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 161039992
tert-butyl N-[(S)-(3-bromo-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 71164782
(S)-(3-methyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine
CID 71144422
(1S)-4-methoxy-4-methyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one
CID 149099774
(S)-(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanamine
CID 71144280
(3-methyl-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methanol
CID 62789626
tert-butyl (3R)-3-amino-3-(4-phenylphenyl)propanoate
CID 131888301
tert-butyl (3S)-3-amino-3-(2-bromophenyl)propanoate
CID 11130344
(3S)-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 157277176
(1S,5S)-5-(4-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]hexan-3-one
CID 149138242

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 (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate;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 (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate;dihydrochloride (CID 159098649) 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 (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate;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 (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate;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 (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate;dihydrochloride is CC(C)(C)OC(=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 (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate;dihydrochloride?
The InChIKey is UIQVZYWJWRFHFV-KPMBSKPKSA-N. The full InChI is InChI=1S/C19H19BrF3NO2.C18H19BrF3NOS.C13H10BrF3N2.C6H4BrNO.C6H6BrN.2ClH/c1-18(2,3)26-16(25)11-14(17-15(20)5-4-10-24-17)12-6-8-13(9-7-12)19(21,22)23;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-;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 (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate;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 (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate;dihydrochloride has a molecular weight of 1626.67 g/mol, XLogP of 19.83, 11 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 (3S)-3-(3-bromo-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propanoate;dihydrochloride is sourced from PubChem (CID 159098649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).