4-[5-(2-amino-4-oxopent-2-en-3-yl)-3-[[phenyl(pyridin-2-yl)methyl]amino]pyridine-2-carboximidoyl]benzoic acid;1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1S)-1-pyridin-2-ylethyl]amino]pyridine-2-carboximidoyl]phenyl]propan-2-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoate

C108H98N20O11 — CID 161242059

About 4-[5-(2-amino-4-oxopent-2-en-3-yl)-3-[[phenyl(pyridin-2-yl)methyl]amino]pyridine-2-carboximidoyl]benzoic acid;1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1S)-1-pyridin-2-ylethyl]amino]pyridine-2-carboximidoyl]phenyl]propan-2-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoate

4-[5-(2-amino-4-oxopent-2-en-3-yl)-3-[[phenyl(pyridin-2-yl)methyl]amino]pyridine-2-carboximidoyl]benzoic acid;1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1S)-1-pyridin-2-ylethyl]amino]pyridine-2-carboximidoyl]phenyl]propan-2-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoate (PubChem CID 161242059) has the molecular formula C108H98N20O11 and a molecular weight of 1852.10 g/mol. Its IUPAC name is 4-[5-(2-amino-4-oxopent-2-en-3-yl)-3-[[phenyl(pyridin-2-yl)methyl]amino]pyridine-2-carboximidoyl]benzoic acid;1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1S)-1-pyridin-2-ylethyl]amino]pyridine-2-carboximidoyl]phenyl]propan-2-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoate.

Molecular Properties

• Compound Name: 4-[5-(2-amino-4-oxopent-2-en-3-yl)-3-[[phenyl(pyridin-2-yl)methyl]amino]pyridine-2-carboximidoyl]benzoic acid;1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1S)-1-pyridin-2-ylethyl]amino]pyridine-2-carboximidoyl]phenyl]propan-2-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoate
• PubChem CID: 161242059
• Molecular Formula: C108H98N20O11
• Molecular Weight: 1852.10 g/mol
• Exact Mass: 1850.77
• IUPAC Name: 4-[5-(2-amino-4-oxopent-2-en-3-yl)-3-[[phenyl(pyridin-2-yl)methyl]amino]pyridine-2-carboximidoyl]benzoic acid;1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1S)-1-pyridin-2-ylethyl]amino]pyridine-2-carboximidoyl]phenyl]propan-2-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2nn([C@@H](C)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)cc1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)nn([C@@H](C)c3ccccn3)c2c1.[H]/N=C(\c1ccc(C(=O)O)cc1)c1ncc(C(C(C)=O)=C(C)N)cc1NC(c1ccccc1)c1ccccn1.[H]/N=C(\c1ccc(CC(C)=O)cc1)c1ncc(-c2c(C)noc2C)cc1N[C@@H](C)c1ccccn1
• InChI: InChI=1S/C30H27N5O3.C27H27N5O2.C26H23N5O3.C25H21N5O3/c1-18(31)26(19(2)36)23-16-25(29(34-17-23)27(32)20-11-13-22(14-12-20)30(37)38)35-28(21-8-4-3-5-9-21)24-10-6-7-15-33-24;1-16(33)13-20-8-10-21(11-9-20)26(28)27-24(31-17(2)23-7-5-6-12-29-23)14-22(15-30-27)25-18(3)32-34-19(25)4;1-15-23(17(3)34-30-15)20-13-22-25(28-14-20)24(18-8-10-19(11-9-18)26(32)33-4)29-31(22)16(2)21-7-5-6-12-27-21;1-14-22(16(3)33-29-14)19-12-21-24(27-13-19)23(17-7-9-18(10-8-17)25(31)32)28-30(21)15(2)20-6-4-5-11-26-20/h3-17,28,32,35H,31H2,1-2H3,(H,37,38);5-12,14-15,17,28,31H,13H2,1-4H3;5-14,16H,1-4H3;4-13,15H,1-3H3,(H,31,32)/b26-18?,32-27+;28-26+;;/t;17-;16-;15-/m.000/s1
• InChIKey: TVKQWQBRKZUFCA-LOYBRJKOSA-N
• XLogP: 20.77
• TPSA: 449.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1852.10
LogP ≤ 5	20.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-amino-4-oxopent-2-en-3-yl)-3-[[phenyl(pyridin-2-yl)methyl]amino]pyridine-2-carboximidoyl]benzoic acid;1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1S)-1-pyridin-2-ylethyl]amino]pyridine-2-carboximidoyl]phenyl]propan-2-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoate?

The IUPAC name of 4-[5-(2-amino-4-oxopent-2-en-3-yl)-3-[[phenyl(pyridin-2-yl)methyl]amino]pyridine-2-carboximidoyl]benzoic acid;1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1S)-1-pyridin-2-ylethyl]amino]pyridine-2-carboximidoyl]phenyl]propan-2-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoate (CID 161242059) is 4-[5-(2-amino-4-oxopent-2-en-3-yl)-3-[[phenyl(pyridin-2-yl)methyl]amino]pyridine-2-carboximidoyl]benzoic acid;1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1S)-1-pyridin-2-ylethyl]amino]pyridine-2-carboximidoyl]phenyl]propan-2-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoate.

What is the SMILES notation for 4-[5-(2-amino-4-oxopent-2-en-3-yl)-3-[[phenyl(pyridin-2-yl)methyl]amino]pyridine-2-carboximidoyl]benzoic acid;1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1S)-1-pyridin-2-ylethyl]amino]pyridine-2-carboximidoyl]phenyl]propan-2-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoate?

The canonical SMILES for 4-[5-(2-amino-4-oxopent-2-en-3-yl)-3-[[phenyl(pyridin-2-yl)methyl]amino]pyridine-2-carboximidoyl]benzoic acid;1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1S)-1-pyridin-2-ylethyl]amino]pyridine-2-carboximidoyl]phenyl]propan-2-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoate is COC(=O)c1ccc(-c2nn([C@@H](C)c3ccccn3)c3cc(-c4c(C)noc4C)cnc23)cc1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)nn([C@@H](C)c3ccccn3)c2c1.[H]/N=C(\c1ccc(C(=O)O)cc1)c1ncc(C(C(C)=O)=C(C)N)cc1NC(c1ccccc1)c1ccccn1.[H]/N=C(\c1ccc(CC(C)=O)cc1)c1ncc(-c2c(C)noc2C)cc1N[C@@H](C)c1ccccn1.

What is the InChIKey of 4-[5-(2-amino-4-oxopent-2-en-3-yl)-3-[[phenyl(pyridin-2-yl)methyl]amino]pyridine-2-carboximidoyl]benzoic acid;1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1S)-1-pyridin-2-ylethyl]amino]pyridine-2-carboximidoyl]phenyl]propan-2-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoate?

The InChIKey is TVKQWQBRKZUFCA-LOYBRJKOSA-N. The full InChI is InChI=1S/C30H27N5O3.C27H27N5O2.C26H23N5O3.C25H21N5O3/c1-18(31)26(19(2)36)23-16-25(29(34-17-23)27(32)20-11-13-22(14-12-20)30(37)38)35-28(21-8-4-3-5-9-21)24-10-6-7-15-33-24;1-16(33)13-20-8-10-21(11-9-20)26(28)27-24(31-17(2)23-7-5-6-12-29-23)14-22(15-30-27)25-18(3)32-34-19(25)4;1-15-23(17(3)34-30-15)20-13-22-25(28-14-20)24(18-8-10-19(11-9-18)26(32)33-4)29-31(22)16(2)21-7-5-6-12-27-21;1-14-22(16(3)33-29-14)19-12-21-24(27-13-19)23(17-7-9-18(10-8-17)25(31)32)28-30(21)15(2)20-6-4-5-11-26-20/h3-17,28,32,35H,31H2,1-2H3,(H,37,38);5-12,14-15,17,28,31H,13H2,1-4H3;5-14,16H,1-4H3;4-13,15H,1-3H3,(H,31,32)/b26-18?,32-27+;28-26+;;/t;17-;16-;15-/m.000/s1.

What are the key properties of 4-[5-(2-amino-4-oxopent-2-en-3-yl)-3-[[phenyl(pyridin-2-yl)methyl]amino]pyridine-2-carboximidoyl]benzoic acid;1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1S)-1-pyridin-2-ylethyl]amino]pyridine-2-carboximidoyl]phenyl]propan-2-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoate?

4-[5-(2-amino-4-oxopent-2-en-3-yl)-3-[[phenyl(pyridin-2-yl)methyl]amino]pyridine-2-carboximidoyl]benzoic acid;1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1S)-1-pyridin-2-ylethyl]amino]pyridine-2-carboximidoyl]phenyl]propan-2-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoate has a molecular weight of 1852.10 g/mol, XLogP of 20.77, 27 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(2-amino-4-oxopent-2-en-3-yl)-3-[[phenyl(pyridin-2-yl)methyl]amino]pyridine-2-carboximidoyl]benzoic acid;1-[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(1S)-1-pyridin-2-ylethyl]amino]pyridine-2-carboximidoyl]phenyl]propan-2-one;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoate is sourced from PubChem (CID 161242059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).