diethyl 2-[[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5-dihydroxy-4-methylpyrrol-3-yl]methylidene]propanedioate

C19H19ClF3N3O6 — CID 136644841

IUPACdiethyl 2-[[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5-dihydroxy-4-methylpyrrol-3-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1c(C)c(O)n(Nc2ccc(C(F)(F)F)c(Cl)n2)c1O)C(=O)OCC
InChIInChI=1S/C19H19ClF3N3O6/c1-4-31-17(29)11(18(30)32-5-2)8-10-9(3)15(27)26(16(10)28)25-13-7-6-12(14(20)24-13)19(21,22)23/h6-8,27-28H,4-5H2,1-3H3,(H,24,25)
InChIKeyVMJJWOUCWBUXBY-UHFFFAOYSA-N
MW477.82 g/mol
LogP3.66
Rot. Bonds7

About diethyl 2-[[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5-dihydroxy-4-methylpyrrol-3-yl]methylidene]propanedioate

diethyl 2-[[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5-dihydroxy-4-methylpyrrol-3-yl]methylidene]propanedioate (PubChem CID 136644841) has the molecular formula C19H19ClF3N3O6 and a molecular weight of 477.82 g/mol. Its IUPAC name is diethyl 2-[[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5-dihydroxy-4-methylpyrrol-3-yl]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5-dihydroxy-4-methylpyrrol-3-yl]methylidene]propanedioate
PubChem CID136644841
Molecular FormulaC19H19ClF3N3O6
Molecular Weight477.82 g/mol
Exact Mass477.09
IUPAC Namediethyl 2-[[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5-dihydroxy-4-methylpyrrol-3-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1c(C)c(O)n(Nc2ccc(C(F)(F)F)c(Cl)n2)c1O)C(=O)OCC
InChIInChI=1S/C19H19ClF3N3O6/c1-4-31-17(29)11(18(30)32-5-2)8-10-9(3)15(27)26(16(10)28)25-13-7-6-12(14(20)24-13)19(21,22)23/h6-8,27-28H,4-5H2,1-3H3,(H,24,25)
InChIKeyVMJJWOUCWBUXBY-UHFFFAOYSA-N
XLogP3.66
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.82
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5-dihydroxy-4-methylpyrrol-3-yl]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5-dihydroxy-4-methylpyrrol-3-yl]methylidene]propanedioate (CID 136644841) is diethyl 2-[[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5-dihydroxy-4-methylpyrrol-3-yl]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5-dihydroxy-4-methylpyrrol-3-yl]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5-dihydroxy-4-methylpyrrol-3-yl]methylidene]propanedioate is CCOC(=O)C(=Cc1c(C)c(O)n(Nc2ccc(C(F)(F)F)c(Cl)n2)c1O)C(=O)OCC.
What is the InChIKey of diethyl 2-[[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5-dihydroxy-4-methylpyrrol-3-yl]methylidene]propanedioate?
The InChIKey is VMJJWOUCWBUXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O6/c1-4-31-17(29)11(18(30)32-5-2)8-10-9(3)15(27)26(16(10)28)25-13-7-6-12(14(20)24-13)19(21,22)23/h6-8,27-28H,4-5H2,1-3H3,(H,24,25).
What are the key properties of diethyl 2-[[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5-dihydroxy-4-methylpyrrol-3-yl]methylidene]propanedioate?
diethyl 2-[[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5-dihydroxy-4-methylpyrrol-3-yl]methylidene]propanedioate has a molecular weight of 477.82 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,5-dihydroxy-4-methylpyrrol-3-yl]methylidene]propanedioate is sourced from PubChem (CID 136644841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).