3-amino-6-bromo-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide

C12H12BrF6N3O2 — CID 58442364

IUPAC3-amino-6-bromo-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOC(C)(CNC(=O)c1nc(Br)c(C(F)(F)F)cc1N)C(F)(F)F
InChIInChI=1S/C12H12BrF6N3O2/c1-10(24-2,12(17,18)19)4-21-9(23)7-6(20)3-5(8(13)22-7)11(14,15)16/h3H,4,20H2,1-2H3,(H,21,23)
InChIKeyIZNGGIWWUGSTJK-UHFFFAOYSA-N
MW424.14 g/mol
LogP3.14
Rot. Bonds4

About 3-amino-6-bromo-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide

3-amino-6-bromo-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 58442364) has the molecular formula C12H12BrF6N3O2 and a molecular weight of 424.14 g/mol. Its IUPAC name is 3-amino-6-bromo-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-bromo-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID58442364
Molecular FormulaC12H12BrF6N3O2
Molecular Weight424.14 g/mol
Exact Mass423.00
IUPAC Name3-amino-6-bromo-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCOC(C)(CNC(=O)c1nc(Br)c(C(F)(F)F)cc1N)C(F)(F)F
InChIInChI=1S/C12H12BrF6N3O2/c1-10(24-2,12(17,18)19)4-21-9(23)7-6(20)3-5(8(13)22-7)11(14,15)16/h3H,4,20H2,1-2H3,(H,21,23)
InChIKeyIZNGGIWWUGSTJK-UHFFFAOYSA-N
XLogP3.14
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.14
LogP ≤ 53.14
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

6-bromo-2-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2,3-diamine
CID 151921483
3-amino-6-bromo-N-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 53472279
methyl 3-[[3-amino-6-bromo-5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoate
CID 58442333
3-amino-6-(2-methoxyethoxy)-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 78089503
3-amino-N-(2-amino-3,3,3-trifluoro-2-methylpropyl)-6-ethoxy-5-(trifluoromethyl)pyridine-2-carboxamide
CID 175748213
3-bromo-6-methoxy-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 135153327
1-[3-amino-6-bromo-5-(2-fluoropropan-2-yl)-2-pyridinyl]ethanone
CID 123490471
3-amino-6-(1,3-oxazol-5-ylmethoxy)-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 89448319
3-amino-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxamide
CID 154014203
[3-amino-6-bromo-5-(trifluoromethyl)-2-pyridinyl] N-(oxolan-2-ylmethyl)carbamate
CID 118387237
2-[1-(2,2-dimethylpropylamino)ethenyl]-6-methyl-5-(trifluoromethyl)pyridin-3-amine
CID 156569364
3-amino-6-methoxy-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-5-(trifluoromethyl)pyridine-2-carboxamide;(2S)-3-amino-1,1,1-trifluoro-2-methylpropan-2-ol;3-bromo-6-methoxy-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-5-(trifluoromethyl)pyridine-2-carboxamide;3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine;iodomethane;methyl 3-bromo-6-methoxy-5-(trifluoromethyl)pyridine-2-carboxylate;triiodovanadium
CID 162159481

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-bromo-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of 3-amino-6-bromo-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide (CID 58442364) is 3-amino-6-bromo-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-6-bromo-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for 3-amino-6-bromo-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide is COC(C)(CNC(=O)c1nc(Br)c(C(F)(F)F)cc1N)C(F)(F)F.
What is the InChIKey of 3-amino-6-bromo-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is IZNGGIWWUGSTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF6N3O2/c1-10(24-2,12(17,18)19)4-21-9(23)7-6(20)3-5(8(13)22-7)11(14,15)16/h3H,4,20H2,1-2H3,(H,21,23).
What are the key properties of 3-amino-6-bromo-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide?
3-amino-6-bromo-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 424.14 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-bromo-N-(3,3,3-trifluoro-2-methoxy-2-methylpropyl)-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 58442364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).