lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromofuro[3,2-b]pyridin-5-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride

C73H69BBrClF3LiN6O15 — CID 160970252

About lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromofuro[3,2-b]pyridin-5-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride

lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromofuro[3,2-b]pyridin-5-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride (PubChem CID 160970252) has the molecular formula C73H69BBrClF3LiN6O15 and a molecular weight of 1460.49 g/mol. Its IUPAC name is lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromofuro[3,2-b]pyridin-5-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride.

Molecular Properties

• Compound Name: lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromofuro[3,2-b]pyridin-5-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride
• PubChem CID: 160970252
• Molecular Formula: C73H69BBrClF3LiN6O15
• Molecular Weight: 1460.49 g/mol
• Exact Mass: 1458.39
• IUPAC Name: lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromofuro[3,2-b]pyridin-5-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride
• SMILES: CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2occc2n1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2occc2n1.Cl.NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)nc3ccoc23)c1F.NCc1cccc(B(O)O)c1F.[Li+].[OH-]
• InChI: InChI=1S/C25H23FN2O4.C23H19FN2O4.C18H16BrNO4.C7H9BFNO2.ClH.Li.H2O/c1-2-30-23(29)12-16-6-3-4-9-22(16)32-15-18-13-20(25-21(28-18)10-11-31-25)19-8-5-7-17(14-27)24(19)26;24-22-15(12-25)5-3-6-17(22)18-11-16(26-19-8-9-29-23(18)19)13-30-20-7-2-1-4-14(20)10-21(27)28;1-2-22-17(21)9-12-5-3-4-6-16(12)24-11-13-10-14(19)18-15(20-13)7-8-23-18;9-7-5(4-10)2-1-3-6(7)8(11)12;;;/h3-11,13H,2,12,14-15,27H2,1H3;1-9,11H,10,12-13,25H2,(H,27,28);3-8,10H,2,9,11H2,1H3;1-3,11-12H,4,10H2;1H;;1H2/q;;;;;+1;/p-1
• InChIKey: CHFKSVJGMWVSKY-UHFFFAOYSA-M
• XLogP: 9.56
• TPSA: 344.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1460.49
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromofuro[3,2-b]pyridin-5-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride?

The IUPAC name of lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromofuro[3,2-b]pyridin-5-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride (CID 160970252) is lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromofuro[3,2-b]pyridin-5-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride.

What is the SMILES notation for lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromofuro[3,2-b]pyridin-5-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride?

The canonical SMILES for lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromofuro[3,2-b]pyridin-5-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride is CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2occc2n1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2occc2n1.Cl.NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)nc3ccoc23)c1F.NCc1cccc(B(O)O)c1F.[Li+].[OH-].

What is the InChIKey of lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromofuro[3,2-b]pyridin-5-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride?

The InChIKey is CHFKSVJGMWVSKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H23FN2O4.C23H19FN2O4.C18H16BrNO4.C7H9BFNO2.ClH.Li.H2O/c1-2-30-23(29)12-16-6-3-4-9-22(16)32-15-18-13-20(25-21(28-18)10-11-31-25)19-8-5-7-17(14-27)24(19)26;24-22-15(12-25)5-3-6-17(22)18-11-16(26-19-8-9-29-23(18)19)13-30-20-7-2-1-4-14(20)10-21(27)28;1-2-22-17(21)9-12-5-3-4-6-16(12)24-11-13-10-14(19)18-15(20-13)7-8-23-18;9-7-5(4-10)2-1-3-6(7)8(11)12;;;/h3-11,13H,2,12,14-15,27H2,1H3;1-9,11H,10,12-13,25H2,(H,27,28);3-8,10H,2,9,11H2,1H3;1-3,11-12H,4,10H2;1H;;1H2/q;;;;;+1;/p-1.

What are the key properties of lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromofuro[3,2-b]pyridin-5-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride?

lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromofuro[3,2-b]pyridin-5-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride has a molecular weight of 1460.49 g/mol, XLogP of 9.56, 23 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(7-bromofuro[3,2-b]pyridin-5-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride is sourced from PubChem (CID 160970252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).