1-[[6-bromo-5-(difluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione

C13H12BrF2N3O2 — CID 146245229

IUPAC1-[[6-bromo-5-(difluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(N(C)c2ccc(C(F)F)c(Br)n2)C1=O
InChIInChI=1S/C13H12BrF2N3O2/c1-6-7(2)13(21)19(12(6)20)18(3)9-5-4-8(11(15)16)10(14)17-9/h4-5,11H,1-3H3
InChIKeyIUUWSNBJBKPTOT-UHFFFAOYSA-N
MW360.16 g/mol
LogP2.84
Rot. Bonds3

About 1-[[6-bromo-5-(difluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione

1-[[6-bromo-5-(difluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione (PubChem CID 146245229) has the molecular formula C13H12BrF2N3O2 and a molecular weight of 360.16 g/mol. Its IUPAC name is 1-[[6-bromo-5-(difluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[6-bromo-5-(difluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione
PubChem CID146245229
Molecular FormulaC13H12BrF2N3O2
Molecular Weight360.16 g/mol
Exact Mass359.01
IUPAC Name1-[[6-bromo-5-(difluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(N(C)c2ccc(C(F)F)c(Br)n2)C1=O
InChIInChI=1S/C13H12BrF2N3O2/c1-6-7(2)13(21)19(12(6)20)18(3)9-5-4-8(11(15)16)10(14)17-9/h4-5,11H,1-3H3
InChIKeyIUUWSNBJBKPTOT-UHFFFAOYSA-N
XLogP2.84
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[6-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)acetamide
CID 25104692
3-Methyl-1-[[6-(methylamino)-5-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-2,5-dione
CID 177167959
1-[[6-(3,3-difluoroazetidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-2H-pyrrol-5-one
CID 177167991
1-[[6-(3,3-Difluoroazetidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione
CID 177168064
N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-methyl-2,5-dioxopyrrol-1-yl)acetamide
CID 177168108
1-[[6-(Dimethylamino)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione
CID 177168147
1-[[6-Chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione
CID 177168163
1-[[6-(4,4-Difluoropiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione
CID 177168173
3-Methyl-1-[methyl-[6-piperidin-1-yl-5-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-2,5-dione
CID 177168201
1-[[6-(Azepan-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione
CID 178320581
1-[[6-(3,3-Difluoropiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione
CID 178322028
2-(5-Bromo-3,6-dimethyl-2-pyridinyl)-5-(1,1-difluoroethyl)-4-methylpyridazin-3-one
CID 18717251

Frequently Asked Questions

What is the IUPAC name of 1-[[6-bromo-5-(difluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione?
The IUPAC name of 1-[[6-bromo-5-(difluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione (CID 146245229) is 1-[[6-bromo-5-(difluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione.
What is the SMILES notation for 1-[[6-bromo-5-(difluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione?
The canonical SMILES for 1-[[6-bromo-5-(difluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione is CC1=C(C)C(=O)N(N(C)c2ccc(C(F)F)c(Br)n2)C1=O.
What is the InChIKey of 1-[[6-bromo-5-(difluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione?
The InChIKey is IUUWSNBJBKPTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2N3O2/c1-6-7(2)13(21)19(12(6)20)18(3)9-5-4-8(11(15)16)10(14)17-9/h4-5,11H,1-3H3.
What are the key properties of 1-[[6-bromo-5-(difluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione?
1-[[6-bromo-5-(difluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione has a molecular weight of 360.16 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-bromo-5-(difluoromethyl)-2-pyridinyl]-methylamino]-3,4-dimethylpyrrole-2,5-dione is sourced from PubChem (CID 146245229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).