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

IUPAC4-[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
SMILESCC(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
InChIInChI=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)
InChIKeyUZWDTLZLDMTWOZ-UHFFFAOYSA-N
MW1512.39 g/mol
LogP11.76
Rot. Bonds12

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 Name4-[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 CID161239981
Molecular FormulaC79H82BF4N11O15
Molecular Weight1512.39 g/mol
Exact Mass1511.60
IUPAC Name4-[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
SMILESCC(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
InChIInChI=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)
InChIKeyUZWDTLZLDMTWOZ-UHFFFAOYSA-N
XLogP11.76
TPSA406.11 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001512.39
LogP ≤ 511.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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;4-[2-amino-5-(5-oxopyrrolidin-3-yl)-3-pyridinyl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide;(2S)-2-amino-2-phenylethanol;tert-butyl 3-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-5-oxo-2H-pyrrole-1-carboxylate;molecular hydrogen
CID 159038519
4-[2-amino-5-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 159296913
4-[2-amino-5-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]-3-pyridinyl]-2-fluorobenzoic acid;tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methylpyrrolidine-1,2-dicarboxylate
CID 160302699
tert-butyl 4-[2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-2-fluorobenzoate;1-O-tert-butyl 2-O-methyl (2S)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]-2,5-dihydropyrrole-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-[6-amino-5-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-pyridinyl]pyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 161448686

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).