3-[1-[2-[(E)-1-amino-3-(4-cyanophenyl)iminoprop-1-en-2-yl]-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid

C28H19ClF3N5O4 — CID 166111540

IUPAC3-[1-[2-[(E)-1-amino-3-(4-cyanophenyl)iminoprop-1-en-2-yl]-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid
SMILESCC(Nc1ccc(Cl)nc1C(=O)O)c1cc(C(F)(F)F)cc2c(=O)cc(C(/C=N/c3ccc(C#N)cc3)=C/N)oc12
InChIInChI=1S/C28H19ClF3N5O4/c1-14(36-21-6-7-24(29)37-25(21)27(39)40)19-8-17(28(30,31)32)9-20-22(38)10-23(41-26(19)20)16(12-34)13-35-18-4-2-15(11-33)3-5-18/h2-10,12-14,36H,34H2,1H3,(H,39,40)/b16-12+,35-13+
InChIKeyZVURRKZYGICQLY-AHKSFCMWSA-N
MW581.94 g/mol
LogP6.31
Rot. Bonds7

About 3-[1-[2-[(E)-1-amino-3-(4-cyanophenyl)iminoprop-1-en-2-yl]-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid

3-[1-[2-[(E)-1-amino-3-(4-cyanophenyl)iminoprop-1-en-2-yl]-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid (PubChem CID 166111540) has the molecular formula C28H19ClF3N5O4 and a molecular weight of 581.94 g/mol. Its IUPAC name is 3-[1-[2-[(E)-1-amino-3-(4-cyanophenyl)iminoprop-1-en-2-yl]-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-[2-[(E)-1-amino-3-(4-cyanophenyl)iminoprop-1-en-2-yl]-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid
PubChem CID166111540
Molecular FormulaC28H19ClF3N5O4
Molecular Weight581.94 g/mol
Exact Mass581.11
IUPAC Name3-[1-[2-[(E)-1-amino-3-(4-cyanophenyl)iminoprop-1-en-2-yl]-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid
SMILESCC(Nc1ccc(Cl)nc1C(=O)O)c1cc(C(F)(F)F)cc2c(=O)cc(C(/C=N/c3ccc(C#N)cc3)=C/N)oc12
InChIInChI=1S/C28H19ClF3N5O4/c1-14(36-21-6-7-24(29)37-25(21)27(39)40)19-8-17(28(30,31)32)9-20-22(38)10-23(41-26(19)20)16(12-34)13-35-18-4-2-15(11-33)3-5-18/h2-10,12-14,36H,34H2,1H3,(H,39,40)/b16-12+,35-13+
InChIKeyZVURRKZYGICQLY-AHKSFCMWSA-N
XLogP6.31
TPSA154.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.94
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[(E)-1-amino-3-(4-cyanophenyl)iminoprop-1-en-2-yl]-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid?
The IUPAC name of 3-[1-[2-[(E)-1-amino-3-(4-cyanophenyl)iminoprop-1-en-2-yl]-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid (CID 166111540) is 3-[1-[2-[(E)-1-amino-3-(4-cyanophenyl)iminoprop-1-en-2-yl]-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid.
What is the SMILES notation for 3-[1-[2-[(E)-1-amino-3-(4-cyanophenyl)iminoprop-1-en-2-yl]-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid?
The canonical SMILES for 3-[1-[2-[(E)-1-amino-3-(4-cyanophenyl)iminoprop-1-en-2-yl]-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid is CC(Nc1ccc(Cl)nc1C(=O)O)c1cc(C(F)(F)F)cc2c(=O)cc(C(/C=N/c3ccc(C#N)cc3)=C/N)oc12.
What is the InChIKey of 3-[1-[2-[(E)-1-amino-3-(4-cyanophenyl)iminoprop-1-en-2-yl]-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid?
The InChIKey is ZVURRKZYGICQLY-AHKSFCMWSA-N. The full InChI is InChI=1S/C28H19ClF3N5O4/c1-14(36-21-6-7-24(29)37-25(21)27(39)40)19-8-17(28(30,31)32)9-20-22(38)10-23(41-26(19)20)16(12-34)13-35-18-4-2-15(11-33)3-5-18/h2-10,12-14,36H,34H2,1H3,(H,39,40)/b16-12+,35-13+.
What are the key properties of 3-[1-[2-[(E)-1-amino-3-(4-cyanophenyl)iminoprop-1-en-2-yl]-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid?
3-[1-[2-[(E)-1-amino-3-(4-cyanophenyl)iminoprop-1-en-2-yl]-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid has a molecular weight of 581.94 g/mol, XLogP of 6.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[(E)-1-amino-3-(4-cyanophenyl)iminoprop-1-en-2-yl]-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid is sourced from PubChem (CID 166111540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).