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

C34H38BBrF6N6O4 — CID 161028664

IUPAC2-[(4-bromo-2-pyridinyl)methylamino]-2-methylpropanamide;2-methyl-2-[[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[2-(trifluoromethyl)phenyl]boronic acid
SMILESCC(C)(NCc1cc(-c2ccccc2C(F)(F)F)ccn1)C(N)=O.CC(C)(NCc1cc(Br)ccn1)C(N)=O.OB(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H18F3N3O.C10H14BrN3O.C7H6BF3O2/c1-16(2,15(21)24)23-10-12-9-11(7-8-22-12)13-5-3-4-6-14(13)17(18,19)20;1-10(2,9(12)15)14-6-8-5-7(11)3-4-13-8;9-7(10,11)5-3-1-2-4-6(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
InChIKeyTZIALFRSFDSVOA-UHFFFAOYSA-N
MW799.42 g/mol
LogP4.70
Rot. Bonds10

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

2-[(4-bromo-2-pyridinyl)methylamino]-2-methylpropanamide;2-methyl-2-[[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[2-(trifluoromethyl)phenyl]boronic acid (PubChem CID 161028664) 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-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[2-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-pyridinyl)methylamino]-2-methylpropanamide;2-methyl-2-[[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[2-(trifluoromethyl)phenyl]boronic acid
PubChem CID161028664
Molecular FormulaC34H38BBrF6N6O4
Molecular Weight799.42 g/mol
Exact Mass798.21
IUPAC Name2-[(4-bromo-2-pyridinyl)methylamino]-2-methylpropanamide;2-methyl-2-[[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[2-(trifluoromethyl)phenyl]boronic acid
SMILESCC(C)(NCc1cc(-c2ccccc2C(F)(F)F)ccn1)C(N)=O.CC(C)(NCc1cc(Br)ccn1)C(N)=O.OB(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H18F3N3O.C10H14BrN3O.C7H6BF3O2/c1-16(2,15(21)24)23-10-12-9-11(7-8-22-12)13-5-3-4-6-14(13)17(18,19)20;1-10(2,9(12)15)14-6-8-5-7(11)3-4-13-8;9-7(10,11)5-3-1-2-4-6(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
InChIKeyTZIALFRSFDSVOA-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'}

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

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Related Compounds

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
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
1-[(6-Bromo-3-pyridinyl)methyl]-3-phenylpiperazine;methane;3-phenyl-1-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]piperazine;[2-(trifluoromethyl)phenyl]boronic acid
CID 159347703
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-pyridinyl)methylamino]-2-methylpropanamide;2-methyl-2-[[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[2-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of 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) is 2-[(4-bromo-2-pyridinyl)methylamino]-2-methylpropanamide;2-methyl-2-[[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[2-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for 2-[(4-bromo-2-pyridinyl)methylamino]-2-methylpropanamide;2-methyl-2-[[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[2-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for 2-[(4-bromo-2-pyridinyl)methylamino]-2-methylpropanamide;2-methyl-2-[[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[2-(trifluoromethyl)phenyl]boronic acid is CC(C)(NCc1cc(-c2ccccc2C(F)(F)F)ccn1)C(N)=O.CC(C)(NCc1cc(Br)ccn1)C(N)=O.OB(O)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[(4-bromo-2-pyridinyl)methylamino]-2-methylpropanamide;2-methyl-2-[[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[2-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is TZIALFRSFDSVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O.C10H14BrN3O.C7H6BF3O2/c1-16(2,15(21)24)23-10-12-9-11(7-8-22-12)13-5-3-4-6-14(13)17(18,19)20;1-10(2,9(12)15)14-6-8-5-7(11)3-4-13-8;9-7(10,11)5-3-1-2-4-6(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-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[2-(trifluoromethyl)phenyl]boronic acid?
2-[(4-bromo-2-pyridinyl)methylamino]-2-methylpropanamide;2-methyl-2-[[4-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[2-(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-[2-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[2-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 161028664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).