2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane

C42H40BrCl3F9N9O3S3 — CID 159598505

IUPAC2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane
SMILESCC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=Nc1ccc(Cl)cn1.CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=Nc1ccc(Cl)cn1.Clc1ccc(Br)nc1.[H]N=S(C)(=O)C(C)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/2C14H13ClF3N3OS.C9H11F3N2OS.C5H3BrClN/c2*1-9(10-3-5-12(19-7-10)14(16,17)18)23(2,22)21-13-6-4-11(15)8-20-13;1-6(16(2,13)15)7-3-4-8(14-5-7)9(10,11)12;6-5-2-1-4(7)3-8-5/h2*3-9H,1-2H3;3-6,13H,1-2H3;1-3H
InChIKeyMLDUBKQHKAEPMW-UHFFFAOYSA-N
MW1172.29 g/mol
LogP14.61
Rot. Bonds8

About 2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane

2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane (PubChem CID 159598505) has the molecular formula C42H40BrCl3F9N9O3S3 and a molecular weight of 1172.29 g/mol. Its IUPAC name is 2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane.

Molecular Properties

Compound Name2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane
PubChem CID159598505
Molecular FormulaC42H40BrCl3F9N9O3S3
Molecular Weight1172.29 g/mol
Exact Mass1169.05
IUPAC Name2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane
SMILESCC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=Nc1ccc(Cl)cn1.CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=Nc1ccc(Cl)cn1.Clc1ccc(Br)nc1.[H]N=S(C)(=O)C(C)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/2C14H13ClF3N3OS.C9H11F3N2OS.C5H3BrClN/c2*1-9(10-3-5-12(19-7-10)14(16,17)18)23(2,22)21-13-6-4-11(15)8-20-13;1-6(16(2,13)15)7-3-4-8(14-5-7)9(10,11)12;6-5-2-1-4(7)3-8-5/h2*3-9H,1-2H3;3-6,13H,1-2H3;1-3H
InChIKeyMLDUBKQHKAEPMW-UHFFFAOYSA-N
XLogP14.61
TPSA177.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001172.29
LogP ≤ 514.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane with MolForge

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Related Compounds

[(1S)-1-(6-chloro-3-pyridinyl)ethyl]-methyl-methylimino-oxo-lambda6-sulfane;bis(1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl-methyl-methylimino-oxo-lambda6-sulfane);tris(methyl-methylimino-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-lambda6-sulfane)
CID 159707811
2-Bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-lambda6-sulfane;imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-lambda6-sulfane
CID 160154410
2-Bromo-4-fluoropyridine;bis((4-fluoro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-lambda6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-lambda6-sulfane
CID 160731635
Bis(methyl-(1-oxidopyridin-1-ium-2-yl)imino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-lambda6-sulfane);methyl-oxo-pyridin-2-ylimino-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-lambda6-sulfane
CID 161463773
3-bromo-4-propan-2-ylpyridine;6-chloro-5-(trifluoromethyl)pyridin-2-amine;6-fluoro-N-[6-(4-propan-2-yl-3-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]pyridine-2-sulfonamide;6-fluoropyridine-2-sulfonyl chloride;(4-propan-2-yl-3-pyridinyl)boronic acid;6-(4-propan-2-yl-3-pyridinyl)-5-(trifluoromethyl)pyridin-2-amine
CID 165107430
2-Bromo-5-fluoropyridine;(5-fluoro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-lambda6-sulfane;imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-lambda6-sulfane
CID 157089989
2-Bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-lambda6-sulfane);imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-lambda6-sulfane
CID 157405621
2-Bromo-4-fluoropyridine;bis((4-fluoro-2-pyridinyl)imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-lambda6-sulfane);imino-methyl-[1-(6-methyl-3-pyridinyl)ethyl]-oxo-lambda6-sulfane
CID 157913769
3-Bromo-5-fluoropyridin-2-amine;3-(5-chloro-2-pyridin-3-yl-4-pyridinyl)-5-fluoropyridin-2-amine;(5-chloro-2-pyridin-3-yl-4-pyridinyl)-trimethylstannane;methane
CID 160541513

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane?
The IUPAC name of 2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane (CID 159598505) is 2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane.
What is the SMILES notation for 2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane?
The canonical SMILES for 2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane is CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=Nc1ccc(Cl)cn1.CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=Nc1ccc(Cl)cn1.Clc1ccc(Br)nc1.[H]N=S(C)(=O)C(C)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane?
The InChIKey is MLDUBKQHKAEPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H13ClF3N3OS.C9H11F3N2OS.C5H3BrClN/c2*1-9(10-3-5-12(19-7-10)14(16,17)18)23(2,22)21-13-6-4-11(15)8-20-13;1-6(16(2,13)15)7-3-4-8(14-5-7)9(10,11)12;6-5-2-1-4(7)3-8-5/h2*3-9H,1-2H3;3-6,13H,1-2H3;1-3H.
What are the key properties of 2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane?
2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane has a molecular weight of 1172.29 g/mol, XLogP of 14.61, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloropyridine;bis((5-chloro-2-pyridinyl)imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane);imino-methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane is sourced from PubChem (CID 159598505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).