2-[(4-bromo-2-pyridinyl)methylamino]-2-methylpropanamide;2-methyl-2-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[3-(trifluoromethyl)phenyl]boronic acid

C34H38BBrF6N6O4 — CID 158418367

IUPAC2-[(4-bromo-2-pyridinyl)methylamino]-2-methylpropanamide;2-methyl-2-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[3-(trifluoromethyl)phenyl]boronic acid
SMILESCC(C)(NCc1cc(-c2cccc(C(F)(F)F)c2)ccn1)C(N)=O.CC(C)(NCc1cc(Br)ccn1)C(N)=O.OB(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N3O.C10H14BrN3O.C7H6BF3O2/c1-16(2,15(21)24)23-10-14-9-12(6-7-22-14)11-4-3-5-13(8-11)17(18,19)20;1-10(2,9(12)15)14-6-8-5-7(11)3-4-13-8;9-7(10,11)5-2-1-3-6(4-5)8(12)13/h3-9,23H,10H2,1-2H3,(H2,21,24);3-5,14H,6H2,1-2H3,(H2,12,15);1-4,12-13H
InChIKeyHAELNNSEWQNBCV-UHFFFAOYSA-N
MW799.42 g/mol
LogP4.70
Rot. Bonds10

About 2-[(4-bromo-2-pyridinyl)methylamino]-2-methylpropanamide;2-methyl-2-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[3-(trifluoromethyl)phenyl]boronic acid

2-[(4-bromo-2-pyridinyl)methylamino]-2-methylpropanamide;2-methyl-2-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[3-(trifluoromethyl)phenyl]boronic acid (PubChem CID 158418367) has the molecular formula C34H38BBrF6N6O4 and a molecular weight of 799.42 g/mol. Its IUPAC name is 2-[(4-bromo-2-pyridinyl)methylamino]-2-methylpropanamide;2-methyl-2-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[3-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-pyridinyl)methylamino]-2-methylpropanamide;2-methyl-2-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[3-(trifluoromethyl)phenyl]boronic acid
PubChem CID158418367
Molecular FormulaC34H38BBrF6N6O4
Molecular Weight799.42 g/mol
Exact Mass798.21
IUPAC Name2-[(4-bromo-2-pyridinyl)methylamino]-2-methylpropanamide;2-methyl-2-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[3-(trifluoromethyl)phenyl]boronic acid
SMILESCC(C)(NCc1cc(-c2cccc(C(F)(F)F)c2)ccn1)C(N)=O.CC(C)(NCc1cc(Br)ccn1)C(N)=O.OB(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N3O.C10H14BrN3O.C7H6BF3O2/c1-16(2,15(21)24)23-10-14-9-12(6-7-22-14)11-4-3-5-13(8-11)17(18,19)20;1-10(2,9(12)15)14-6-8-5-7(11)3-4-13-8;9-7(10,11)5-2-1-3-6(4-5)8(12)13/h3-9,23H,10H2,1-2H3,(H2,21,24);3-5,14H,6H2,1-2H3,(H2,12,15);1-4,12-13H
InChIKeyHAELNNSEWQNBCV-UHFFFAOYSA-N
XLogP4.70
TPSA176.48 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.42
LogP ≤ 54.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(5-bromopyridin-2-yl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-2-methylpropanamide
CID 58920455
N-[1-(5-bromopyridin-2-yl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]cyclopropanecarboxamide
CID 58921705
N-[(2-bromo-4-pyridinyl)methyl]-1,1,1-trifluoropropan-2-amine;(4-fluorophenyl)boronic acid;1,1,1-trifluoro-N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]propan-2-amine
CID 158742860
(3-bromo-4-fluorophenyl)methanamine;(4-fluoro-3-pyridin-4-ylphenyl)methanamine;pyridin-4-ylboronic acid;2,2,2-trifluoro-N-[(4-fluoro-3-pyridin-4-ylphenyl)methyl]acetamide;dihydrochloride
CID 158865690
5-Bromo-2-methylpyridine;methane;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
CID 159639875
5-Bromo-2-methylpyridine;2-methyl-5-[3-(trifluoromethyl)phenyl]pyridine;[3-(trifluoromethyl)phenyl]boronic acid
CID 159767713
2-[(4-Bromo-2-pyridinyl)methylamino]-2-methylpropanamide;2-methyl-2-[[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[2-(trifluoromethyl)phenyl]boronic acid
CID 161028664
7-bromo-1H-1,5-naphthyridin-2-one;(3,4-dimethylphenyl)boronic acid;7-(3,4-dimethylphenyl)-1H-1,5-naphthyridin-2-one
CID 160961904
1-(3-Bromo-4-pyridinyl)piperidine-4-carboxamide;(4-fluoro-3-methylphenyl)boronic acid;1-[3-(4-fluoro-3-methylphenyl)-4-pyridinyl]piperidine-4-carboxamide
CID 160970040
N-[(2-bromo-4-pyridinyl)methyl]propan-2-amine;(4-fluorophenyl)boronic acid;N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]propan-2-amine
CID 161994908
5-Bromopyridin-3-amine;bis(carbon dioxide);(3-propylphenyl)boronic acid;5-(3-propylphenyl)pyridin-3-amine
CID 162135599

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-pyridinyl)methylamino]-2-methylpropanamide;2-methyl-2-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[3-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of 2-[(4-bromo-2-pyridinyl)methylamino]-2-methylpropanamide;2-methyl-2-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[3-(trifluoromethyl)phenyl]boronic acid (CID 158418367) is 2-[(4-bromo-2-pyridinyl)methylamino]-2-methylpropanamide;2-methyl-2-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[3-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for 2-[(4-bromo-2-pyridinyl)methylamino]-2-methylpropanamide;2-methyl-2-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[3-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for 2-[(4-bromo-2-pyridinyl)methylamino]-2-methylpropanamide;2-methyl-2-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[3-(trifluoromethyl)phenyl]boronic acid is CC(C)(NCc1cc(-c2cccc(C(F)(F)F)c2)ccn1)C(N)=O.CC(C)(NCc1cc(Br)ccn1)C(N)=O.OB(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(4-bromo-2-pyridinyl)methylamino]-2-methylpropanamide;2-methyl-2-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[3-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is HAELNNSEWQNBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O.C10H14BrN3O.C7H6BF3O2/c1-16(2,15(21)24)23-10-14-9-12(6-7-22-14)11-4-3-5-13(8-11)17(18,19)20;1-10(2,9(12)15)14-6-8-5-7(11)3-4-13-8;9-7(10,11)5-2-1-3-6(4-5)8(12)13/h3-9,23H,10H2,1-2H3,(H2,21,24);3-5,14H,6H2,1-2H3,(H2,12,15);1-4,12-13H.
What are the key properties of 2-[(4-bromo-2-pyridinyl)methylamino]-2-methylpropanamide;2-methyl-2-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[3-(trifluoromethyl)phenyl]boronic acid?
2-[(4-bromo-2-pyridinyl)methylamino]-2-methylpropanamide;2-methyl-2-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[3-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 799.42 g/mol, XLogP of 4.70, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-pyridinyl)methylamino]-2-methylpropanamide;2-methyl-2-[[4-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[3-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 158418367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).