1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-(2-methylpropyl)-4-oxopentanoic acid

C22H26Br2F2N2O3 — CID 168916186

IUPAC1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-(2-methylpropyl)-4-oxopentanoic acid
SMILESCC(=O)CC(CC(C)C)C(=O)O.NC(Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br
InChIInChI=1S/C13H10Br2F2N2.C9H16O3/c14-10-1-2-12(15)19-13(10)11(18)5-7-3-8(16)6-9(17)4-7;1-6(2)4-8(9(11)12)5-7(3)10/h1-4,6,11H,5,18H2;6,8H,4-5H2,1-3H3,(H,11,12)
InChIKeyBCFZNGUGEGTNRG-UHFFFAOYSA-N
MW564.27 g/mol
LogP5.84
Rot. Bonds8

About 1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-(2-methylpropyl)-4-oxopentanoic acid

1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-(2-methylpropyl)-4-oxopentanoic acid (PubChem CID 168916186) has the molecular formula C22H26Br2F2N2O3 and a molecular weight of 564.27 g/mol. Its IUPAC name is 1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-(2-methylpropyl)-4-oxopentanoic acid.

Molecular Properties

Compound Name1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-(2-methylpropyl)-4-oxopentanoic acid
PubChem CID168916186
Molecular FormulaC22H26Br2F2N2O3
Molecular Weight564.27 g/mol
Exact Mass562.03
IUPAC Name1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-(2-methylpropyl)-4-oxopentanoic acid
SMILESCC(=O)CC(CC(C)C)C(=O)O.NC(Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br
InChIInChI=1S/C13H10Br2F2N2.C9H16O3/c14-10-1-2-12(15)19-13(10)11(18)5-7-3-8(16)6-9(17)4-7;1-6(2)4-8(9(11)12)5-7(3)10/h1-4,6,11H,5,18H2;6,8H,4-5H2,1-3H3,(H,11,12)
InChIKeyBCFZNGUGEGTNRG-UHFFFAOYSA-N
XLogP5.84
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.27
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine
CID 123767101
CID 153435889
CID 153435889
(2R)-2-(2-methylpropyl)-4-oxopentanoic acid
CID 59074115
4-[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]-2-methylbut-3-yn-2-ol;ethane
CID 144694190
tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90290190
[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid
CID 158221967
2-[1-azido-2-(3,5-difluorophenyl)ethyl]-3,6-dibromopyridine
CID 151913651
2-[(2-bromophenyl)methyl]-3-(3,5-difluorophenyl)propanoic acid
CID 105404757
1-(2-bromo-5-fluorophenyl)-2-(3,5-difluorophenyl)ethanamine
CID 105412511
2-benzyl-4-methylpentanoic acid
CID 15416243
6-amino-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoic acid
CID 21125904
[6-bromo-2-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-pyridinyl]boronic acid
CID 90375598

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-(2-methylpropyl)-4-oxopentanoic acid?
The IUPAC name of 1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-(2-methylpropyl)-4-oxopentanoic acid (CID 168916186) is 1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-(2-methylpropyl)-4-oxopentanoic acid.
What is the SMILES notation for 1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-(2-methylpropyl)-4-oxopentanoic acid?
The canonical SMILES for 1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-(2-methylpropyl)-4-oxopentanoic acid is CC(=O)CC(CC(C)C)C(=O)O.NC(Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br.
What is the InChIKey of 1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-(2-methylpropyl)-4-oxopentanoic acid?
The InChIKey is BCFZNGUGEGTNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2F2N2.C9H16O3/c14-10-1-2-12(15)19-13(10)11(18)5-7-3-8(16)6-9(17)4-7;1-6(2)4-8(9(11)12)5-7(3)10/h1-4,6,11H,5,18H2;6,8H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-(2-methylpropyl)-4-oxopentanoic acid?
1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-(2-methylpropyl)-4-oxopentanoic acid has a molecular weight of 564.27 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-(2-methylpropyl)-4-oxopentanoic acid is sourced from PubChem (CID 168916186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).