1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxypyrrole-2,5-dione

C11H7ClF3N3O3 — CID 177167993

IUPAC1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxypyrrole-2,5-dione
SMILESCOC1=CC(=O)N(Nc2ccc(C(F)(F)F)c(Cl)n2)C1=O
InChIInChI=1S/C11H7ClF3N3O3/c1-21-6-4-8(19)18(10(6)20)17-7-3-2-5(9(12)16-7)11(13,14)15/h2-4H,1H3,(H,16,17)
InChIKeyPYPUNMMSSWWGQN-UHFFFAOYSA-N
MW321.64 g/mol
LogP1.98
Rot. Bonds3

About 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxypyrrole-2,5-dione

1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxypyrrole-2,5-dione (PubChem CID 177167993) has the molecular formula C11H7ClF3N3O3 and a molecular weight of 321.64 g/mol. Its IUPAC name is 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxypyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxypyrrole-2,5-dione
PubChem CID177167993
Molecular FormulaC11H7ClF3N3O3
Molecular Weight321.64 g/mol
Exact Mass321.01
IUPAC Name1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxypyrrole-2,5-dione
SMILESCOC1=CC(=O)N(Nc2ccc(C(F)(F)F)c(Cl)n2)C1=O
InChIInChI=1S/C11H7ClF3N3O3/c1-21-6-4-8(19)18(10(6)20)17-7-3-2-5(9(12)16-7)11(13,14)15/h2-4H,1H3,(H,16,17)
InChIKeyPYPUNMMSSWWGQN-UHFFFAOYSA-N
XLogP1.98
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.64
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[[6-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3,4-dimethyl-1H-pyrrole-2,5-dione
CID 25104471
1-[[6-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione
CID 58230264
1-[[6-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-2,5-dione
CID 177167973
1-[[6-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-propan-2-ylpyrrole-2,5-dione
CID 177167985
1-[[6-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-cyclopropylpyrrole-2,5-dione
CID 177167987
1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-hydroxy-2H-pyrrol-5-one
CID 177167992
1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2H-pyrrol-5-one
CID 177168003
N'-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]prop-2-enehydrazide
CID 177168077
1-[(6-Chloro-2-pyridinyl)amino]-3-methylpyrrole-2,5-dione
CID 177168080
1-[[6-Chloro-3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione
CID 177168090
1-[[6-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-(trifluoromethyl)pyrrole-2,5-dione
CID 177168102
1-[[6-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-ethylpyrrole-2,5-dione
CID 177168177

Frequently Asked Questions

What is the IUPAC name of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxypyrrole-2,5-dione?
The IUPAC name of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxypyrrole-2,5-dione (CID 177167993) is 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxypyrrole-2,5-dione.
What is the SMILES notation for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxypyrrole-2,5-dione?
The canonical SMILES for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxypyrrole-2,5-dione is COC1=CC(=O)N(Nc2ccc(C(F)(F)F)c(Cl)n2)C1=O.
What is the InChIKey of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxypyrrole-2,5-dione?
The InChIKey is PYPUNMMSSWWGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3O3/c1-21-6-4-8(19)18(10(6)20)17-7-3-2-5(9(12)16-7)11(13,14)15/h2-4H,1H3,(H,16,17).
What are the key properties of 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxypyrrole-2,5-dione?
1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxypyrrole-2,5-dione has a molecular weight of 321.64 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxypyrrole-2,5-dione is sourced from PubChem (CID 177167993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).