3-[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylpropanoic acid

C15H13ClF3N3O4 — CID 87761434

IUPAC3-[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylpropanoic acid
SMILESCC1=C(CC(C)C(=O)O)C(=O)N(Nc2ccc(C(F)(F)F)c(Cl)n2)C1=O
InChIInChI=1S/C15H13ClF3N3O4/c1-6(14(25)26)5-8-7(2)12(23)22(13(8)24)21-10-4-3-9(11(16)20-10)15(17,18)19/h3-4,6H,5H2,1-2H3,(H,20,21)(H,25,26)
InChIKeyASPXNDRALARZLC-UHFFFAOYSA-N
MW391.73 g/mol
LogP2.88
Rot. Bonds5

About 3-[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylpropanoic acid

3-[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylpropanoic acid (PubChem CID 87761434) has the molecular formula C15H13ClF3N3O4 and a molecular weight of 391.73 g/mol. Its IUPAC name is 3-[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylpropanoic acid
PubChem CID87761434
Molecular FormulaC15H13ClF3N3O4
Molecular Weight391.73 g/mol
Exact Mass391.05
IUPAC Name3-[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylpropanoic acid
SMILESCC1=C(CC(C)C(=O)O)C(=O)N(Nc2ccc(C(F)(F)F)c(Cl)n2)C1=O
InChIInChI=1S/C15H13ClF3N3O4/c1-6(14(25)26)5-8-7(2)12(23)22(13(8)24)21-10-4-3-9(11(16)20-10)15(17,18)19/h3-4,6H,5H2,1-2H3,(H,20,21)(H,25,26)
InChIKeyASPXNDRALARZLC-UHFFFAOYSA-N
XLogP2.88
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.73
LogP ≤ 52.88
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylpropanoic acid (CID 87761434) is 3-[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylpropanoic acid is CC1=C(CC(C)C(=O)O)C(=O)N(Nc2ccc(C(F)(F)F)c(Cl)n2)C1=O.
What is the InChIKey of 3-[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylpropanoic acid?
The InChIKey is ASPXNDRALARZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N3O4/c1-6(14(25)26)5-8-7(2)12(23)22(13(8)24)21-10-4-3-9(11(16)20-10)15(17,18)19/h3-4,6H,5H2,1-2H3,(H,20,21)(H,25,26).
What are the key properties of 3-[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylpropanoic acid?
3-[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylpropanoic acid has a molecular weight of 391.73 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,5-dioxopyrrol-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 87761434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).