4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 3-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-5-oxo-2H-pyrrole-1-carboxylate;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate

C₇₉H₈₂BF₄N₁₁O₁₅ — CID 161239981

About 4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 3-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-5-oxo-2H-pyrrole-1-carboxylate;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate

4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 3-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-5-oxo-2H-pyrrole-1-carboxylate;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate (PubChem CID 161239981) has the molecular formula C₇₉H₈₂BF₄N₁₁O₁₅ and a molecular weight of 1512.39 g/mol. Its IUPAC name is 4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 3-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-5-oxo-2H-pyrrole-1-carboxylate;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate.

Molecular Properties

• Compound Name: 4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 3-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-5-oxo-2H-pyrrole-1-carboxylate;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate
• PubChem CID: 161239981
• Molecular Formula: C₇₉H₈₂BF₄N₁₁O₁₅
• Molecular Weight: 1512.39 g/mol
• Exact Mass: 1511.60
• IUPAC Name: 4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 3-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-5-oxo-2H-pyrrole-1-carboxylate;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(-c2cc(B3OC(C)(C)C(C)(C)O3)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(-c2cc(C3=CC(=O)N(C(=O)OC(C)(C)C)C3)cnc2N)cc1F.Nc1ncc(C2=CC(=O)NC2)cc1-c1ccc(C(=O)O)c(F)c1.Nc1ncc(C2CNC(=O)C2)cc1-c1ccc(C(=O)O)c(F)c1
• InChI: InChI=1S/C25H28FN3O5.C22H28BFN2O4.C16H14FN3O3.C16H12FN3O3/c1-24(2,3)33-22(31)17-8-7-14(10-19(17)26)18-9-15(12-28-21(18)27)16-11-20(30)29(13-16)23(32)34-25(4,5)6;1-20(2,3)28-19(27)15-9-8-13(10-17(15)24)16-11-14(12-26-18(16)25)23-29-21(4,5)22(6,7)30-23;2*17-13-4-8(1-2-11(13)16(22)23)12-3-9(7-20-15(12)18)10-5-14(21)19-6-10/h7-12H,13H2,1-6H3,(H2,27,28);8-12H,1-7H3,(H2,25,26);1-4,7,10H,5-6H2,(H2,18,20)(H,19,21)(H,22,23);1-5,7H,6H2,(H2,18,20)(H,19,21)(H,22,23)
• InChIKey: UZWDTLZLDMTWOZ-UHFFFAOYSA-N
• XLogP: 11.76
• TPSA: 406.11 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1512.39
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 3-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-5-oxo-2H-pyrrole-1-carboxylate;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate?

The IUPAC name of 4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 3-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-5-oxo-2H-pyrrole-1-carboxylate;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate (CID 161239981) is 4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 3-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-5-oxo-2H-pyrrole-1-carboxylate;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate.

What is the SMILES notation for 4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 3-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-5-oxo-2H-pyrrole-1-carboxylate;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate?

The canonical SMILES for 4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 3-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-5-oxo-2H-pyrrole-1-carboxylate;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate is CC(C)(C)OC(=O)c1ccc(-c2cc(B3OC(C)(C)C(C)(C)O3)cnc2N)cc1F.CC(C)(C)OC(=O)c1ccc(-c2cc(C3=CC(=O)N(C(=O)OC(C)(C)C)C3)cnc2N)cc1F.Nc1ncc(C2=CC(=O)NC2)cc1-c1ccc(C(=O)O)c(F)c1.Nc1ncc(C2CNC(=O)C2)cc1-c1ccc(C(=O)O)c(F)c1.

What is the InChIKey of 4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 3-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-5-oxo-2H-pyrrole-1-carboxylate;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate?

The InChIKey is UZWDTLZLDMTWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O5.C22H28BFN2O4.C16H14FN3O3.C16H12FN3O3/c1-24(2,3)33-22(31)17-8-7-14(10-19(17)26)18-9-15(12-28-21(18)27)16-11-20(30)29(13-16)23(32)34-25(4,5)6;1-20(2,3)28-19(27)15-9-8-13(10-17(15)24)16-11-14(12-26-18(16)25)23-29-21(4,5)22(6,7)30-23;2*17-13-4-8(1-2-11(13)16(22)23)12-3-9(7-20-15(12)18)10-5-14(21)19-6-10/h7-12H,13H2,1-6H3,(H2,27,28);8-12H,1-7H3,(H2,25,26);1-4,7,10H,5-6H2,(H2,18,20)(H,19,21)(H,22,23);1-5,7H,6H2,(H2,18,20)(H,19,21)(H,22,23).

What are the key properties of 4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 3-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-5-oxo-2H-pyrrole-1-carboxylate;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate?

4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 3-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-5-oxo-2H-pyrrole-1-carboxylate;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate has a molecular weight of 1512.39 g/mol, XLogP of 11.76, 12 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-5-(5-oxo-1,2-dihydropyrrol-3-yl)-3-pyridinyl]-2-fluorobenzoic acid;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 3-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-5-oxo-2H-pyrrole-1-carboxylate;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate is sourced from PubChem (CID 161239981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161239981 — identifiers, structure, computed properties (public domain)

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