4-[4-(2-amino-4-oxopent-2-en-3-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]benzenecarboximidoyl]benzoic acid;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indazol-3-yl]phenyl]acetic acid;methyl 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indazol-3-yl]phenyl]acetate;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]benzoate

C123H106N16O12 — CID 157207684

About 4-[4-(2-amino-4-oxopent-2-en-3-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]benzenecarboximidoyl]benzoic acid;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indazol-3-yl]phenyl]acetic acid;methyl 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indazol-3-yl]phenyl]acetate;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]benzoate

4-[4-(2-amino-4-oxopent-2-en-3-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]benzenecarboximidoyl]benzoic acid;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indazol-3-yl]phenyl]acetic acid;methyl 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indazol-3-yl]phenyl]acetate;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]benzoate (PubChem CID 157207684) has the molecular formula C123H106N16O12 and a molecular weight of 2000.30 g/mol. Its IUPAC name is 4-[4-(2-amino-4-oxopent-2-en-3-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]benzenecarboximidoyl]benzoic acid;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indazol-3-yl]phenyl]acetic acid;methyl 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indazol-3-yl]phenyl]acetate;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]benzoate.

Molecular Properties

• Compound Name: 4-[4-(2-amino-4-oxopent-2-en-3-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]benzenecarboximidoyl]benzoic acid;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indazol-3-yl]phenyl]acetic acid;methyl 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indazol-3-yl]phenyl]acetate;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]benzoate
• PubChem CID: 157207684
• Molecular Formula: C123H106N16O12
• Molecular Weight: 2000.30 g/mol
• Exact Mass: 1998.82
• IUPAC Name: 4-[4-(2-amino-4-oxopent-2-en-3-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]benzenecarboximidoyl]benzoic acid;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indazol-3-yl]phenyl]acetic acid;methyl 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indazol-3-yl]phenyl]acetate;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]benzoate
• SMILES: COC(=O)Cc1ccc(-c2nn(C(c3ccccc3)c3ccccn3)c3cc(-c4c(C)noc4C)ccc23)cc1.COC(=O)c1ccc(-c2nn([C@@H](C)c3ccccn3)c3cc(-c4c(C)noc4C)ccc23)cc1.Cc1noc(C)c1-c1ccc2c(-c3ccc(CC(=O)O)cc3)nn(C(c3ccccc3)c3ccccn3)c2c1.[H]/N=C(\c1ccc(C(=O)O)cc1)c1ccc(C(C(C)=O)=C(C)N)cc1NC(c1ccccc1)c1ccccn1
• InChI: InChI=1S/C33H28N4O3.C32H26N4O3.C31H28N4O3.C27H24N4O3/c1-21-31(22(2)40-36-21)26-16-17-27-29(20-26)37(33(25-9-5-4-6-10-25)28-11-7-8-18-34-28)35-32(27)24-14-12-23(13-15-24)19-30(38)39-3;1-20-30(21(2)39-35-20)25-15-16-26-28(19-25)36(34-31(26)23-13-11-22(12-14-23)18-29(37)38)32(24-8-4-3-5-9-24)27-10-6-7-17-33-27;1-19(32)28(20(2)36)24-15-16-25(29(33)21-11-13-23(14-12-21)31(37)38)27(18-24)35-30(22-8-4-3-5-9-22)26-10-6-7-17-34-26;1-16-25(18(3)34-30-16)21-12-13-22-24(15-21)31(17(2)23-7-5-6-14-28-23)29-26(22)19-8-10-20(11-9-19)27(32)33-4/h4-18,20,33H,19H2,1-3H3;3-17,19,32H,18H2,1-2H3,(H,37,38);3-18,30,33,35H,32H2,1-2H3,(H,37,38);5-15,17H,1-4H3/b;;28-19?,33-29+;/t;;;17-/m...0/s1
• InChIKey: BJBCFWILEIUAKU-JYLXFQRQSA-N
• XLogP: 24.80
• TPSA: 389.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 28
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2000.30
LogP ≤ 5	24.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

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-[4-(2-amino-4-oxopent-2-en-3-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]benzenecarboximidoyl]benzoic acid;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indazol-3-yl]phenyl]acetic acid;methyl 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indazol-3-yl]phenyl]acetate;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]benzoate?

The IUPAC name of 4-[4-(2-amino-4-oxopent-2-en-3-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]benzenecarboximidoyl]benzoic acid;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indazol-3-yl]phenyl]acetic acid;methyl 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indazol-3-yl]phenyl]acetate;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]benzoate (CID 157207684) is 4-[4-(2-amino-4-oxopent-2-en-3-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]benzenecarboximidoyl]benzoic acid;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indazol-3-yl]phenyl]acetic acid;methyl 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indazol-3-yl]phenyl]acetate;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]benzoate.

What is the SMILES notation for 4-[4-(2-amino-4-oxopent-2-en-3-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]benzenecarboximidoyl]benzoic acid;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indazol-3-yl]phenyl]acetic acid;methyl 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indazol-3-yl]phenyl]acetate;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]benzoate?

The canonical SMILES for 4-[4-(2-amino-4-oxopent-2-en-3-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]benzenecarboximidoyl]benzoic acid;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indazol-3-yl]phenyl]acetic acid;methyl 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indazol-3-yl]phenyl]acetate;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]benzoate is COC(=O)Cc1ccc(-c2nn(C(c3ccccc3)c3ccccn3)c3cc(-c4c(C)noc4C)ccc23)cc1.COC(=O)c1ccc(-c2nn([C@@H](C)c3ccccn3)c3cc(-c4c(C)noc4C)ccc23)cc1.Cc1noc(C)c1-c1ccc2c(-c3ccc(CC(=O)O)cc3)nn(C(c3ccccc3)c3ccccn3)c2c1.[H]/N=C(\c1ccc(C(=O)O)cc1)c1ccc(C(C(C)=O)=C(C)N)cc1NC(c1ccccc1)c1ccccn1.

What is the InChIKey of 4-[4-(2-amino-4-oxopent-2-en-3-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]benzenecarboximidoyl]benzoic acid;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indazol-3-yl]phenyl]acetic acid;methyl 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indazol-3-yl]phenyl]acetate;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]benzoate?

The InChIKey is BJBCFWILEIUAKU-JYLXFQRQSA-N. The full InChI is InChI=1S/C33H28N4O3.C32H26N4O3.C31H28N4O3.C27H24N4O3/c1-21-31(22(2)40-36-21)26-16-17-27-29(20-26)37(33(25-9-5-4-6-10-25)28-11-7-8-18-34-28)35-32(27)24-14-12-23(13-15-24)19-30(38)39-3;1-20-30(21(2)39-35-20)25-15-16-26-28(19-25)36(34-31(26)23-13-11-22(12-14-23)18-29(37)38)32(24-8-4-3-5-9-24)27-10-6-7-17-33-27;1-19(32)28(20(2)36)24-15-16-25(29(33)21-11-13-23(14-12-21)31(37)38)27(18-24)35-30(22-8-4-3-5-9-22)26-10-6-7-17-34-26;1-16-25(18(3)34-30-16)21-12-13-22-24(15-21)31(17(2)23-7-5-6-14-28-23)29-26(22)19-8-10-20(11-9-19)27(32)33-4/h4-18,20,33H,19H2,1-3H3;3-17,19,32H,18H2,1-2H3,(H,37,38);3-18,30,33,35H,32H2,1-2H3,(H,37,38);5-15,17H,1-4H3/b;;28-19?,33-29+;/t;;;17-/m...0/s1.

What are the key properties of 4-[4-(2-amino-4-oxopent-2-en-3-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]benzenecarboximidoyl]benzoic acid;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indazol-3-yl]phenyl]acetic acid;methyl 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indazol-3-yl]phenyl]acetate;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]benzoate?

4-[4-(2-amino-4-oxopent-2-en-3-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]benzenecarboximidoyl]benzoic acid;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indazol-3-yl]phenyl]acetic acid;methyl 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indazol-3-yl]phenyl]acetate;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]benzoate has a molecular weight of 2000.30 g/mol, XLogP of 24.80, 28 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-amino-4-oxopent-2-en-3-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]benzenecarboximidoyl]benzoic acid;2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indazol-3-yl]phenyl]acetic acid;methyl 2-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indazol-3-yl]phenyl]acetate;methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]indazol-3-yl]benzoate is sourced from PubChem (CID 157207684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).