3-bromo-4-methylpyridine;methane;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid;(1S)-1-[3-(4-methyl-3-pyridinyl)phenyl]ethanamine

C34H46BBrN4O4 — CID 160786304

IUPAC3-bromo-4-methylpyridine;methane;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid;(1S)-1-[3-(4-methyl-3-pyridinyl)phenyl]ethanamine
SMILESC.C[C@H](NC(=O)OC(C)(C)C)c1cccc(B(O)O)c1.Cc1ccncc1-c1cccc([C@H](C)N)c1.Cc1ccncc1Br
InChIInChI=1S/C14H16N2.C13H20BNO4.C6H6BrN.CH4/c1-10-6-7-16-9-14(10)13-5-3-4-12(8-13)11(2)15;1-9(15-12(16)19-13(2,3)4)10-6-5-7-11(8-10)14(17)18;1-5-2-3-8-4-6(5)7;/h3-9,11H,15H2,1-2H3;5-9,17-18H,1-4H3,(H,15,16);2-4H,1H3;1H4/t11-;9-;;/m00../s1
InChIKeySBGFPVCGHHSMFZ-CQJXHOHMSA-N
MW665.48 g/mol
LogP6.82
Rot. Bonds5

About 3-bromo-4-methylpyridine;methane;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid;(1S)-1-[3-(4-methyl-3-pyridinyl)phenyl]ethanamine

3-bromo-4-methylpyridine;methane;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid;(1S)-1-[3-(4-methyl-3-pyridinyl)phenyl]ethanamine (PubChem CID 160786304) has the molecular formula C34H46BBrN4O4 and a molecular weight of 665.48 g/mol. Its IUPAC name is 3-bromo-4-methylpyridine;methane;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid;(1S)-1-[3-(4-methyl-3-pyridinyl)phenyl]ethanamine.

Molecular Properties

Compound Name3-bromo-4-methylpyridine;methane;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid;(1S)-1-[3-(4-methyl-3-pyridinyl)phenyl]ethanamine
PubChem CID160786304
Molecular FormulaC34H46BBrN4O4
Molecular Weight665.48 g/mol
Exact Mass664.28
IUPAC Name3-bromo-4-methylpyridine;methane;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid;(1S)-1-[3-(4-methyl-3-pyridinyl)phenyl]ethanamine
SMILESC.C[C@H](NC(=O)OC(C)(C)C)c1cccc(B(O)O)c1.Cc1ccncc1-c1cccc([C@H](C)N)c1.Cc1ccncc1Br
InChIInChI=1S/C14H16N2.C13H20BNO4.C6H6BrN.CH4/c1-10-6-7-16-9-14(10)13-5-3-4-12(8-13)11(2)15;1-9(15-12(16)19-13(2,3)4)10-6-5-7-11(8-10)14(17)18;1-5-2-3-8-4-6(5)7;/h3-9,11H,15H2,1-2H3;5-9,17-18H,1-4H3,(H,15,16);2-4H,1H3;1H4/t11-;9-;;/m00../s1
InChIKeySBGFPVCGHHSMFZ-CQJXHOHMSA-N
XLogP6.82
TPSA130.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.48
LogP ≤ 56.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-bromo-4-methylpyridine;methane;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid;(1S)-1-[3-(4-methyl-3-pyridinyl)phenyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-(4-bromophenyl)-4-pyridin-3-ylbutyl]carbamate
CID 15097557
[4-(3-Pyridine-4-yl-benzylamino)-cyclohexyl]-carbamic acid tert-butyl ester
CID 59201760
tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate
CID 67402228
tert-butyl N-[2-[4-(8-bromoisoquinolin-6-yl)phenyl]ethyl]carbamate
CID 67402661
tert-butyl N-[2-[3-(5-bromo-3-pyridinyl)phenyl]propan-2-yl]carbamate
CID 68736397
tert-butyl N-[1-[4-(5-bromo-3-pyridinyl)phenyl]ethyl]carbamate
CID 68739433
tert-Butyl 3-(5-bromopyridin-3-yl)benzylcarbamate
CID 68763633
tert-butyl N-[(1S)-1-[4-(5-bromo-3-pyridinyl)phenyl]ethyl]carbamate
CID 68934298
tert-butyl N-[(1R)-1-[4-(5-bromo-3-pyridinyl)phenyl]ethyl]carbamate
CID 68937589
tert-butyl N-[[2-(4-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(4-pyridin-4-ylphenyl)cyclopropyl]methyl]carbamate
CID 69400886
tert-butyl N-[(1R)-1-(4-bromophenyl)-4-pyridin-3-ylbutyl]carbamate
CID 70358955
Tert-butyl[3-(5-bromopyrid-2-yl)phenyl]methylcarbamate
CID 86664991

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methylpyridine;methane;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid;(1S)-1-[3-(4-methyl-3-pyridinyl)phenyl]ethanamine?
The IUPAC name of 3-bromo-4-methylpyridine;methane;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid;(1S)-1-[3-(4-methyl-3-pyridinyl)phenyl]ethanamine (CID 160786304) is 3-bromo-4-methylpyridine;methane;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid;(1S)-1-[3-(4-methyl-3-pyridinyl)phenyl]ethanamine.
What is the SMILES notation for 3-bromo-4-methylpyridine;methane;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid;(1S)-1-[3-(4-methyl-3-pyridinyl)phenyl]ethanamine?
The canonical SMILES for 3-bromo-4-methylpyridine;methane;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid;(1S)-1-[3-(4-methyl-3-pyridinyl)phenyl]ethanamine is C.C[C@H](NC(=O)OC(C)(C)C)c1cccc(B(O)O)c1.Cc1ccncc1-c1cccc([C@H](C)N)c1.Cc1ccncc1Br.
What is the InChIKey of 3-bromo-4-methylpyridine;methane;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid;(1S)-1-[3-(4-methyl-3-pyridinyl)phenyl]ethanamine?
The InChIKey is SBGFPVCGHHSMFZ-CQJXHOHMSA-N. The full InChI is InChI=1S/C14H16N2.C13H20BNO4.C6H6BrN.CH4/c1-10-6-7-16-9-14(10)13-5-3-4-12(8-13)11(2)15;1-9(15-12(16)19-13(2,3)4)10-6-5-7-11(8-10)14(17)18;1-5-2-3-8-4-6(5)7;/h3-9,11H,15H2,1-2H3;5-9,17-18H,1-4H3,(H,15,16);2-4H,1H3;1H4/t11-;9-;;/m00../s1.
What are the key properties of 3-bromo-4-methylpyridine;methane;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid;(1S)-1-[3-(4-methyl-3-pyridinyl)phenyl]ethanamine?
3-bromo-4-methylpyridine;methane;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid;(1S)-1-[3-(4-methyl-3-pyridinyl)phenyl]ethanamine has a molecular weight of 665.48 g/mol, XLogP of 6.82, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methylpyridine;methane;[3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]boronic acid;(1S)-1-[3-(4-methyl-3-pyridinyl)phenyl]ethanamine is sourced from PubChem (CID 160786304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).