sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride

C85H90BBrClF3N9NaO12 — CID 158858538

IUPACsodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2cnn(CC3CC3)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2cnn(CC3CC3)c2c1.Cl.NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2cnn3CC2CC2)c1F.NCc1cccc(B(O)O)c1F.[Na+].[OH-]
InChIInChI=1S/C29H30FN3O3.C27H26FN3O3.C22H23BrN2O3.C7H9BFNO2.ClH.Na.H2O/c1-2-35-28(34)14-21-6-3-4-9-27(21)36-18-20-12-24(23-8-5-7-22(15-31)29(23)30)25-16-32-33(26(25)13-20)17-19-10-11-19;28-27-20(13-29)5-3-6-21(27)22-10-18(11-24-23(22)14-30-31(24)15-17-8-9-17)16-34-25-7-2-1-4-19(25)12-26(32)33;1-2-27-22(26)11-17-5-3-4-6-21(17)28-14-16-9-19(23)18-12-24-25(20(18)10-16)13-15-7-8-15;9-7-5(4-10)2-1-3-6(7)8(11)12;;;/h3-9,12-13,16,19H,2,10-11,14-15,17-18,31H2,1H3;1-7,10-11,14,17H,8-9,12-13,15-16,29H2,(H,32,33);3-6,9-10,12,15H,2,7-8,11,13-14H2,1H3;1-3,11-12H,4,10H2;1H;;1H2/q;;;;;+1;/p-1
InChIKeyKOIQACHZPCQGEB-UHFFFAOYSA-M
MW1635.86 g/mol
LogP11.42
Rot. Bonds29

About sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride

sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride (PubChem CID 158858538) has the molecular formula C85H90BBrClF3N9NaO12 and a molecular weight of 1635.86 g/mol. Its IUPAC name is sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride.

Molecular Properties

Compound Namesodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride
PubChem CID158858538
Molecular FormulaC85H90BBrClF3N9NaO12
Molecular Weight1635.86 g/mol
Exact Mass1633.55
IUPAC Namesodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride
SMILESCCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2cnn(CC3CC3)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2cnn(CC3CC3)c2c1.Cl.NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2cnn3CC2CC2)c1F.NCc1cccc(B(O)O)c1F.[Na+].[OH-]
InChIInChI=1S/C29H30FN3O3.C27H26FN3O3.C22H23BrN2O3.C7H9BFNO2.ClH.Na.H2O/c1-2-35-28(34)14-21-6-3-4-9-27(21)36-18-20-12-24(23-8-5-7-22(15-31)29(23)30)25-16-32-33(26(25)13-20)17-19-10-11-19;28-27-20(13-29)5-3-6-21(27)22-10-18(11-24-23(22)14-30-31(24)15-17-8-9-17)16-34-25-7-2-1-4-19(25)12-26(32)33;1-2-27-22(26)11-17-5-3-4-6-21(17)28-14-16-9-19(23)18-12-24-25(20(18)10-16)13-15-7-8-15;9-7-5(4-10)2-1-3-6(7)8(11)12;;;/h3-9,12-13,16,19H,2,10-11,14-15,17-18,31H2,1H3;1-7,10-11,14,17H,8-9,12-13,15-16,29H2,(H,32,33);3-6,9-10,12,15H,2,7-8,11,13-14H2,1H3;1-3,11-12H,4,10H2;1H;;1H2/q;;;;;+1;/p-1
InChIKeyKOIQACHZPCQGEB-UHFFFAOYSA-M
XLogP11.42
TPSA319.57 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds29
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001635.86
LogP ≤ 511.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride with MolForge

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Related Compounds

ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-benzylsulfonylindazol-6-yl]methoxy]phenyl]acetate
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lithium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[(2-chloro-4-methylsulfonyloxy-1-benzofuran-6-yl)methoxy]phenyl]acetate;hydroxide;hydrochloride
CID 158883383
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
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CID 167619354
CID 167619354
ethyl 2-[2-[[4-[2-[3-(aminomethyl)-2-fluorophenyl]phenyl]-1-methylindol-6-yl]methoxy]phenyl]acetate
CID 175480035
CID 165080004
CID 165080004
2-[2-[[4-[3-[amino-[2-[[4-[3-(aminomethyl)phenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indazol-1-yl]methyl]cyclopropyl]methyl]-2-fluorophenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid
CID 139576306
lithium;dipotassium;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetic acid;[3-(aminomethyl)-2-fluorophenyl]boronic acid;7-bromo-5-(bromomethyl)-1-benzofuran;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-yl)methoxy]-4-methylphenyl]acetate;ethyl 2-(2-hydroxy-4-methylphenyl)acetate;hydride;oxido formate;hydroxide;hydrochloride
CID 157166455
ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-chloro-1-benzofuran-6-yl]methoxy]phenyl]acetate
CID 139560405
lithium;dipotassium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetic acid;dichloropalladium;ethyl 2-[2-[[7-[3-(aminomethyl)-2-fluorophenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-iodo-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;hydride;methane;oxido formate;bis(triphenylphosphane);hydroxide;hydrochloride
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ethyl 2-[2-[[3-amino-5-[3-(aminomethyl)-2-fluorophenyl]-4-(methyliminomethyl)phenyl]methoxy]phenyl]acetate
CID 156570065

Frequently Asked Questions

What is the IUPAC name of sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride?
The IUPAC name of sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride (CID 158858538) is sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride.
What is the SMILES notation for sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride?
The canonical SMILES for sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride is CCOC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2F)c2cnn(CC3CC3)c2c1.CCOC(=O)Cc1ccccc1OCc1cc(Br)c2cnn(CC3CC3)c2c1.Cl.NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2cnn3CC2CC2)c1F.NCc1cccc(B(O)O)c1F.[Na+].[OH-].
What is the InChIKey of sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride?
The InChIKey is KOIQACHZPCQGEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H30FN3O3.C27H26FN3O3.C22H23BrN2O3.C7H9BFNO2.ClH.Na.H2O/c1-2-35-28(34)14-21-6-3-4-9-27(21)36-18-20-12-24(23-8-5-7-22(15-31)29(23)30)25-16-32-33(26(25)13-20)17-19-10-11-19;28-27-20(13-29)5-3-6-21(27)22-10-18(11-24-23(22)14-30-31(24)15-17-8-9-17)16-34-25-7-2-1-4-19(25)12-26(32)33;1-2-27-22(26)11-17-5-3-4-6-21(17)28-14-16-9-19(23)18-12-24-25(20(18)10-16)13-15-7-8-15;9-7-5(4-10)2-1-3-6(7)8(11)12;;;/h3-9,12-13,16,19H,2,10-11,14-15,17-18,31H2,1H3;1-7,10-11,14,17H,8-9,12-13,15-16,29H2,(H,32,33);3-6,9-10,12,15H,2,7-8,11,13-14H2,1H3;1-3,11-12H,4,10H2;1H;;1H2/q;;;;;+1;/p-1.
What are the key properties of sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride?
sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride has a molecular weight of 1635.86 g/mol, XLogP of 11.42, 29 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[3-(aminomethyl)-2-fluorophenyl]boronic acid;2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid;ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[4-bromo-1-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetate;hydroxide;hydrochloride is sourced from PubChem (CID 158858538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).