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

C15H11ClF3N3O6 — CID 175879458

IUPAC3-[[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,5-dioxopyrrol-3-yl]methoxy]-3-oxopropanoic acid
SMILESCC1=C(COC(=O)CC(=O)O)C(=O)N(Nc2ccc(C(F)(F)F)c(Cl)n2)C1=O
InChIInChI=1S/C15H11ClF3N3O6/c1-6-7(5-28-11(25)4-10(23)24)14(27)22(13(6)26)21-9-3-2-8(12(16)20-9)15(17,18)19/h2-3H,4-5H2,1H3,(H,20,21)(H,23,24)
InChIKeyJYCZKYKLLCLXOG-UHFFFAOYSA-N
MW421.72 g/mol
LogP1.78
Rot. Bonds6

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

3-[[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,5-dioxopyrrol-3-yl]methoxy]-3-oxopropanoic acid (PubChem CID 175879458) has the molecular formula C15H11ClF3N3O6 and a molecular weight of 421.72 g/mol. Its IUPAC name is 3-[[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,5-dioxopyrrol-3-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,5-dioxopyrrol-3-yl]methoxy]-3-oxopropanoic acid
PubChem CID175879458
Molecular FormulaC15H11ClF3N3O6
Molecular Weight421.72 g/mol
Exact Mass421.03
IUPAC Name3-[[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,5-dioxopyrrol-3-yl]methoxy]-3-oxopropanoic acid
SMILESCC1=C(COC(=O)CC(=O)O)C(=O)N(Nc2ccc(C(F)(F)F)c(Cl)n2)C1=O
InChIInChI=1S/C15H11ClF3N3O6/c1-6-7(5-28-11(25)4-10(23)24)14(27)22(13(6)26)21-9-3-2-8(12(16)20-9)15(17,18)19/h2-3H,4-5H2,1H3,(H,20,21)(H,23,24)
InChIKeyJYCZKYKLLCLXOG-UHFFFAOYSA-N
XLogP1.78
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.72
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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]methoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,5-dioxopyrrol-3-yl]methoxy]-3-oxopropanoic acid (CID 175879458) is 3-[[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,5-dioxopyrrol-3-yl]methoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,5-dioxopyrrol-3-yl]methoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,5-dioxopyrrol-3-yl]methoxy]-3-oxopropanoic acid is CC1=C(COC(=O)CC(=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]methoxy]-3-oxopropanoic acid?
The InChIKey is JYCZKYKLLCLXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N3O6/c1-6-7(5-28-11(25)4-10(23)24)14(27)22(13(6)26)21-9-3-2-8(12(16)20-9)15(17,18)19/h2-3H,4-5H2,1H3,(H,20,21)(H,23,24).
What are the key properties of 3-[[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,5-dioxopyrrol-3-yl]methoxy]-3-oxopropanoic acid?
3-[[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,5-dioxopyrrol-3-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 421.72 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 175879458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).