2-bromo-6-(trifluoromethyl)pyridine;tert-butyl (4S)-4-[3-(tert-butylsulfinylamino)-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate

C48H75BrF6N6O6S2 — CID 167601094

IUPAC2-bromo-6-(trifluoromethyl)pyridine;tert-butyl (4S)-4-[3-(tert-butylsulfinylamino)-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCC(NS(=O)C(C)(C)C)c2cccc(C(F)(F)F)n2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC=NS(=O)C(C)(C)C)CC1(C)C.FC(F)(F)c1cccc(Br)n1
InChIInChI=1S/C24H38F3N3O3S.C18H34N2O3S.C6H3BrF3N/c1-21(2,3)33-20(31)30-15-16(14-23(30,7)8)12-13-18(29-34(32)22(4,5)6)17-10-9-11-19(28-17)24(25,26)27;1-16(2,3)23-15(21)20-13-14(12-18(20,7)8)10-9-11-19-24(22)17(4,5)6;7-5-3-1-2-4(11-5)6(8,9)10/h9-11,16,18,29H,12-15H2,1-8H3;11,14H,9-10,12-13H2,1-8H3;1-3H/t16-,18?,34?;14-,24?;/m00./s1
InChIKeyJTCRUBGKNQGBHK-MIVBXTNRSA-N
MW1090.19 g/mol
LogP13.21
Rot. Bonds10

About 2-bromo-6-(trifluoromethyl)pyridine;tert-butyl (4S)-4-[3-(tert-butylsulfinylamino)-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate

2-bromo-6-(trifluoromethyl)pyridine;tert-butyl (4S)-4-[3-(tert-butylsulfinylamino)-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 167601094) has the molecular formula C48H75BrF6N6O6S2 and a molecular weight of 1090.19 g/mol. Its IUPAC name is 2-bromo-6-(trifluoromethyl)pyridine;tert-butyl (4S)-4-[3-(tert-butylsulfinylamino)-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-bromo-6-(trifluoromethyl)pyridine;tert-butyl (4S)-4-[3-(tert-butylsulfinylamino)-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID167601094
Molecular FormulaC48H75BrF6N6O6S2
Molecular Weight1090.19 g/mol
Exact Mass1088.43
IUPAC Name2-bromo-6-(trifluoromethyl)pyridine;tert-butyl (4S)-4-[3-(tert-butylsulfinylamino)-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CCC(NS(=O)C(C)(C)C)c2cccc(C(F)(F)F)n2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC=NS(=O)C(C)(C)C)CC1(C)C.FC(F)(F)c1cccc(Br)n1
InChIInChI=1S/C24H38F3N3O3S.C18H34N2O3S.C6H3BrF3N/c1-21(2,3)33-20(31)30-15-16(14-23(30,7)8)12-13-18(29-34(32)22(4,5)6)17-10-9-11-19(28-17)24(25,26)27;1-16(2,3)23-15(21)20-13-14(12-18(20,7)8)10-9-11-19-24(22)17(4,5)6;7-5-3-1-2-4(11-5)6(8,9)10/h9-11,16,18,29H,12-15H2,1-8H3;11,14H,9-10,12-13H2,1-8H3;1-3H/t16-,18?,34?;14-,24?;/m00./s1
InChIKeyJTCRUBGKNQGBHK-MIVBXTNRSA-N
XLogP13.21
TPSA143.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001090.19
LogP ≤ 513.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-bromo-6-(trifluoromethyl)pyridine;tert-butyl (4S)-4-[3-(tert-butylsulfinylamino)-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (4S)-4-[3-amino-3-(6-bromo-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(6-bromo-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;2,6-dibromopyridine
CID 167684511
tert-butyl (4S)-4-[3-[[(S)-tert-butylsulfinyl]amino]-3-pyridin-2-ylpropyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 156639202
2-bromo-5-tert-butylpyridine;tert-butyl N-(5-bromo-2-pyridinyl)carbamate;tert-butyl (4S)-4-[3-(5-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl N-(5-tert-butyl-2-pyridinyl)carbamate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;5-tert-butylpyridin-2-amine
CID 167623617
2-bromo-4-tert-butylpyridine;tert-butyl (4S)-4-[3-amino-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;4-tert-butyl-2-chloropyridine;4-tert-butyl-1-oxidopyridin-1-ium;4-tert-butylpyridine;6-fluoropyridine-2-sulfonamide
CID 167591421
tert-butyl (4S)-4-[3-amino-3-(4-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(4-tert-butyl-2-pyridinyl)-3-(tert-butylsulfinylamino)propyl]-2,2-dimethylpyrrolidine-1-carboxylate
CID 167605202
tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-2,2-dimethyl-4-(3-oxopropyl)pyrrolidine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide
CID 167641654
tert-butyl (4S)-4-[3-[[6-[(6-tert-butyl-2-fluoropyridine-3-carbonyl)sulfamoyl]-2-pyridinyl]amino]-3-(6-tert-butyl-2-pyridinyl)propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-[3-(6-tert-butyl-2-pyridinyl)-3-[(6-sulfamoyl-2-pyridinyl)amino]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;6-tert-butyl-2-fluoropyridine-3-carboxylic acid
CID 167693966
CID 156639620
CID 156639620
tert-butyl 2,2-dimethyl-4-propylpyrrolidine-1-carboxylate
CID 153335647
N-[(1R)-1-(6-bromo-2-pyridinyl)butyl]-2-methylpropane-2-sulfinamide
CID 118663891
tert-butyl (4S)-2,2-dimethyl-4-[2-[(6-sulfamoyl-2-pyridinyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 139416333
tert-butyl 4-(5-hydroxypentyl)-2,2-dimethylpyrrolidine-1-carboxylate
CID 139389237

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(trifluoromethyl)pyridine;tert-butyl (4S)-4-[3-(tert-butylsulfinylamino)-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of 2-bromo-6-(trifluoromethyl)pyridine;tert-butyl (4S)-4-[3-(tert-butylsulfinylamino)-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate (CID 167601094) is 2-bromo-6-(trifluoromethyl)pyridine;tert-butyl (4S)-4-[3-(tert-butylsulfinylamino)-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for 2-bromo-6-(trifluoromethyl)pyridine;tert-butyl (4S)-4-[3-(tert-butylsulfinylamino)-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for 2-bromo-6-(trifluoromethyl)pyridine;tert-butyl (4S)-4-[3-(tert-butylsulfinylamino)-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CCC(NS(=O)C(C)(C)C)c2cccc(C(F)(F)F)n2)CC1(C)C.CC(C)(C)OC(=O)N1C[C@@H](CCC=NS(=O)C(C)(C)C)CC1(C)C.FC(F)(F)c1cccc(Br)n1.
What is the InChIKey of 2-bromo-6-(trifluoromethyl)pyridine;tert-butyl (4S)-4-[3-(tert-butylsulfinylamino)-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is JTCRUBGKNQGBHK-MIVBXTNRSA-N. The full InChI is InChI=1S/C24H38F3N3O3S.C18H34N2O3S.C6H3BrF3N/c1-21(2,3)33-20(31)30-15-16(14-23(30,7)8)12-13-18(29-34(32)22(4,5)6)17-10-9-11-19(28-17)24(25,26)27;1-16(2,3)23-15(21)20-13-14(12-18(20,7)8)10-9-11-19-24(22)17(4,5)6;7-5-3-1-2-4(11-5)6(8,9)10/h9-11,16,18,29H,12-15H2,1-8H3;11,14H,9-10,12-13H2,1-8H3;1-3H/t16-,18?,34?;14-,24?;/m00./s1.
What are the key properties of 2-bromo-6-(trifluoromethyl)pyridine;tert-butyl (4S)-4-[3-(tert-butylsulfinylamino)-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate?
2-bromo-6-(trifluoromethyl)pyridine;tert-butyl (4S)-4-[3-(tert-butylsulfinylamino)-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 1090.19 g/mol, XLogP of 13.21, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(trifluoromethyl)pyridine;tert-butyl (4S)-4-[3-(tert-butylsulfinylamino)-3-[6-(trifluoromethyl)-2-pyridinyl]propyl]-2,2-dimethylpyrrolidine-1-carboxylate;tert-butyl (4S)-4-(3-tert-butylsulfinyliminopropyl)-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 167601094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).