4-(4-ethoxycarbonylpiperazin-1-yl)-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid

C23H28FN5O4 — CID 129024321

IUPAC4-(4-ethoxycarbonylpiperazin-1-yl)-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(N2CCN(C(=O)OCC)CC2)cc(C(=O)O)nc1Nc1ccc(F)cc1)C(C)C
InChIInChI=1S/C23H28FN5O4/c1-4-33-23(32)29-11-9-28(10-12-29)18-13-17(22(30)31)27-21(19(18)20(25)14(2)3)26-16-7-5-15(24)6-8-16/h5-8,13-14,25H,4,9-12H2,1-3H3,(H,26,27)(H,30,31)/b25-20+
InChIKeyZQZGFPJWLIGMRG-LKUDQCMESA-N
MW457.51 g/mol
LogP3.96
Rot. Bonds7

About 4-(4-ethoxycarbonylpiperazin-1-yl)-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid

4-(4-ethoxycarbonylpiperazin-1-yl)-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid (PubChem CID 129024321) has the molecular formula C23H28FN5O4 and a molecular weight of 457.51 g/mol. Its IUPAC name is 4-(4-ethoxycarbonylpiperazin-1-yl)-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-ethoxycarbonylpiperazin-1-yl)-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
PubChem CID129024321
Molecular FormulaC23H28FN5O4
Molecular Weight457.51 g/mol
Exact Mass457.21
IUPAC Name4-(4-ethoxycarbonylpiperazin-1-yl)-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(N2CCN(C(=O)OCC)CC2)cc(C(=O)O)nc1Nc1ccc(F)cc1)C(C)C
InChIInChI=1S/C23H28FN5O4/c1-4-33-23(32)29-11-9-28(10-12-29)18-13-17(22(30)31)27-21(19(18)20(25)14(2)3)26-16-7-5-15(24)6-8-16/h5-8,13-14,25H,4,9-12H2,1-3H3,(H,26,27)(H,30,31)/b25-20+
InChIKeyZQZGFPJWLIGMRG-LKUDQCMESA-N
XLogP3.96
TPSA118.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(4-ethoxycarbonylpiperazin-1-yl)-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxycarbonylpiperazin-1-yl)-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The IUPAC name of 4-(4-ethoxycarbonylpiperazin-1-yl)-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid (CID 129024321) is 4-(4-ethoxycarbonylpiperazin-1-yl)-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(4-ethoxycarbonylpiperazin-1-yl)-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-(4-ethoxycarbonylpiperazin-1-yl)-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid is [H]/N=C(/c1c(N2CCN(C(=O)OCC)CC2)cc(C(=O)O)nc1Nc1ccc(F)cc1)C(C)C.
What is the InChIKey of 4-(4-ethoxycarbonylpiperazin-1-yl)-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
The InChIKey is ZQZGFPJWLIGMRG-LKUDQCMESA-N. The full InChI is InChI=1S/C23H28FN5O4/c1-4-33-23(32)29-11-9-28(10-12-29)18-13-17(22(30)31)27-21(19(18)20(25)14(2)3)26-16-7-5-15(24)6-8-16/h5-8,13-14,25H,4,9-12H2,1-3H3,(H,26,27)(H,30,31)/b25-20+.
What are the key properties of 4-(4-ethoxycarbonylpiperazin-1-yl)-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid?
4-(4-ethoxycarbonylpiperazin-1-yl)-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid has a molecular weight of 457.51 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxycarbonylpiperazin-1-yl)-6-(4-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 129024321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).