sodium;ethyl 5-aminopyridine-3-carboxylate;bis(ethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate);(E)-3-[3-[(3-methylbenzoyl)amino]phenyl]prop-2-enoic acid;5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydroxide

C98H82F9N12NaO18 — CID 159404171

About sodium;ethyl 5-aminopyridine-3-carboxylate;bis(ethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate);(E)-3-[3-[(3-methylbenzoyl)amino]phenyl]prop-2-enoic acid;5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydroxide

sodium;ethyl 5-aminopyridine-3-carboxylate;bis(ethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate);(E)-3-[3-[(3-methylbenzoyl)amino]phenyl]prop-2-enoic acid;5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydroxide (PubChem CID 159404171) has the molecular formula C98H82F9N12NaO18 and a molecular weight of 1909.77 g/mol. Its IUPAC name is sodium;ethyl 5-aminopyridine-3-carboxylate;bis(ethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate);(E)-3-[3-[(3-methylbenzoyl)amino]phenyl]prop-2-enoic acid;5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;ethyl 5-aminopyridine-3-carboxylate;bis(ethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate);(E)-3-[3-[(3-methylbenzoyl)amino]phenyl]prop-2-enoic acid;5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydroxide
• PubChem CID: 159404171
• Molecular Formula: C98H82F9N12NaO18
• Molecular Weight: 1909.77 g/mol
• Exact Mass: 1908.56
• IUPAC Name: sodium;ethyl 5-aminopyridine-3-carboxylate;bis(ethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate);(E)-3-[3-[(3-methylbenzoyl)amino]phenyl]prop-2-enoic acid;5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydroxide
• SMILES: CCOC(=O)c1cncc(N)c1.CCOC(=O)c1cncc(NC(=O)/C=C/c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c1.CCOC(=O)c1cncc(NC(=O)/C=C/c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c1.Cc1cccc(C(=O)Nc2cccc(/C=C/C(=O)O)c2)c1.O=C(/C=C/c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1)Nc1cncc(C(=O)O)c1.[Na+].[OH-]
• InChI: InChI=1S/2C25H20F3N3O4.C23H16F3N3O4.C17H15NO3.C8H10N2O2.Na.H2O/c2*1-2-35-24(34)18-13-21(15-29-14-18)30-22(32)10-9-16-5-3-8-20(11-16)31-23(33)17-6-4-7-19(12-17)25(26,27)28;24-23(25,26)17-5-2-4-15(10-17)21(31)29-18-6-1-3-14(9-18)7-8-20(30)28-19-11-16(22(32)33)12-27-13-19;1-12-4-2-6-14(10-12)17(21)18-15-7-3-5-13(11-15)8-9-16(19)20;1-2-12-8(11)6-3-7(9)5-10-4-6;;/h2*3-15H,2H2,1H3,(H,30,32)(H,31,33);1-13H,(H,28,30)(H,29,31)(H,32,33);2-11H,1H3,(H,18,21)(H,19,20);3-5H,2,9H2,1H3;;1H2/q;;;;;+1;/p-1/b2*10-9+;8-7+;9-8+
• InChIKey: LNSVGGLCGRNIPZ-WQKCEIKCSA-M
• XLogP: 16.08
• TPSA: 464.78 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1909.77
LogP ≤ 5	16.08
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 5-aminopyridine-3-carboxylate;bis(ethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate);(E)-3-[3-[(3-methylbenzoyl)amino]phenyl]prop-2-enoic acid;5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydroxide?

The IUPAC name of sodium;ethyl 5-aminopyridine-3-carboxylate;bis(ethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate);(E)-3-[3-[(3-methylbenzoyl)amino]phenyl]prop-2-enoic acid;5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydroxide (CID 159404171) is sodium;ethyl 5-aminopyridine-3-carboxylate;bis(ethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate);(E)-3-[3-[(3-methylbenzoyl)amino]phenyl]prop-2-enoic acid;5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydroxide.

What is the SMILES notation for sodium;ethyl 5-aminopyridine-3-carboxylate;bis(ethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate);(E)-3-[3-[(3-methylbenzoyl)amino]phenyl]prop-2-enoic acid;5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydroxide?

The canonical SMILES for sodium;ethyl 5-aminopyridine-3-carboxylate;bis(ethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate);(E)-3-[3-[(3-methylbenzoyl)amino]phenyl]prop-2-enoic acid;5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydroxide is CCOC(=O)c1cncc(N)c1.CCOC(=O)c1cncc(NC(=O)/C=C/c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c1.CCOC(=O)c1cncc(NC(=O)/C=C/c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c1.Cc1cccc(C(=O)Nc2cccc(/C=C/C(=O)O)c2)c1.O=C(/C=C/c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1)Nc1cncc(C(=O)O)c1.[Na+].[OH-].

What is the InChIKey of sodium;ethyl 5-aminopyridine-3-carboxylate;bis(ethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate);(E)-3-[3-[(3-methylbenzoyl)amino]phenyl]prop-2-enoic acid;5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydroxide?

The InChIKey is LNSVGGLCGRNIPZ-WQKCEIKCSA-M. The full InChI is InChI=1S/2C25H20F3N3O4.C23H16F3N3O4.C17H15NO3.C8H10N2O2.Na.H2O/c2*1-2-35-24(34)18-13-21(15-29-14-18)30-22(32)10-9-16-5-3-8-20(11-16)31-23(33)17-6-4-7-19(12-17)25(26,27)28;24-23(25,26)17-5-2-4-15(10-17)21(31)29-18-6-1-3-14(9-18)7-8-20(30)28-19-11-16(22(32)33)12-27-13-19;1-12-4-2-6-14(10-12)17(21)18-15-7-3-5-13(11-15)8-9-16(19)20;1-2-12-8(11)6-3-7(9)5-10-4-6;;/h2*3-15H,2H2,1H3,(H,30,32)(H,31,33);1-13H,(H,28,30)(H,29,31)(H,32,33);2-11H,1H3,(H,18,21)(H,19,20);3-5H,2,9H2,1H3;;1H2/q;;;;;+1;/p-1/b2*10-9+;8-7+;9-8+;;;.

What are the key properties of sodium;ethyl 5-aminopyridine-3-carboxylate;bis(ethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate);(E)-3-[3-[(3-methylbenzoyl)amino]phenyl]prop-2-enoic acid;5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydroxide?

sodium;ethyl 5-aminopyridine-3-carboxylate;bis(ethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate);(E)-3-[3-[(3-methylbenzoyl)amino]phenyl]prop-2-enoic acid;5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydroxide has a molecular weight of 1909.77 g/mol, XLogP of 16.08, 26 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;ethyl 5-aminopyridine-3-carboxylate;bis(ethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate);(E)-3-[3-[(3-methylbenzoyl)amino]phenyl]prop-2-enoic acid;5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydroxide is sourced from PubChem (CID 159404171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).