2-aminoethanol;N-(2-hydroxyethyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzamide;methyl 5-bromo-2-fluorobenzoate;methyl 5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;methyl 2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzoate;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydrochloride

C93H105BBr2ClFN10O15 — CID 167678327

IUPAC2-aminoethanol;N-(2-hydroxyethyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzamide;methyl 5-bromo-2-fluorobenzoate;methyl 5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;methyl 2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzoate;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydrochloride
SMILESCOC(=O)c1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C)cn2)C1.COC(=O)c1cc(Br)ccc1F.COC(=O)c1cc(Br)ccc1N1CC[C@H](Oc2ccc(C)cn2)C1.Cc1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4)cc3C(=O)NCCO)C2)nc1.Cc1ccc(O[C@H]2CCNC2)nc1.Cl.NCCO.OB(O)c1ccccc1
InChIInChI=1S/C25H27N3O3.C24H24N2O3.C18H19BrN2O3.C10H14N2O.C8H6BrFO2.C6H7BO2.C2H7NO.ClH/c1-18-7-10-24(27-16-18)31-21-11-13-28(17-21)23-9-8-20(19-5-3-2-4-6-19)15-22(23)25(30)26-12-14-29;1-17-8-11-23(25-15-17)29-20-12-13-26(16-20)22-10-9-19(14-21(22)24(27)28-2)18-6-4-3-5-7-18;1-12-3-6-17(20-10-12)24-14-7-8-21(11-14)16-5-4-13(19)9-15(16)18(22)23-2;1-8-2-3-10(12-6-8)13-9-4-5-11-7-9;1-12-8(11)6-4-5(9)2-3-7(6)10;8-7(9)6-4-2-1-3-5-6;3-1-2-4;/h2-10,15-16,21,29H,11-14,17H2,1H3,(H,26,30);3-11,14-15,20H,12-13,16H2,1-2H3;3-6,9-10,14H,7-8,11H2,1-2H3;2-3,6,9,11H,4-5,7H2,1H3;2-4H,1H3;1-5,8-9H;4H,1-3H2;1H/t21-;20-;14-;9-;;;;/m0000..../s1
InChIKeyWJLQZONEVGQKNI-TTYLHFPGSA-N
MW1827.99 g/mol
LogP13.77
Rot. Bonds21

About 2-aminoethanol;N-(2-hydroxyethyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzamide;methyl 5-bromo-2-fluorobenzoate;methyl 5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;methyl 2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzoate;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydrochloride

2-aminoethanol;N-(2-hydroxyethyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzamide;methyl 5-bromo-2-fluorobenzoate;methyl 5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;methyl 2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzoate;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydrochloride (PubChem CID 167678327) has the molecular formula C93H105BBr2ClFN10O15 and a molecular weight of 1827.99 g/mol. Its IUPAC name is 2-aminoethanol;N-(2-hydroxyethyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzamide;methyl 5-bromo-2-fluorobenzoate;methyl 5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;methyl 2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzoate;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydrochloride.

Molecular Properties

Compound Name2-aminoethanol;N-(2-hydroxyethyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzamide;methyl 5-bromo-2-fluorobenzoate;methyl 5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;methyl 2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzoate;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydrochloride
PubChem CID167678327
Molecular FormulaC93H105BBr2ClFN10O15
Molecular Weight1827.99 g/mol
Exact Mass1824.59
IUPAC Name2-aminoethanol;N-(2-hydroxyethyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzamide;methyl 5-bromo-2-fluorobenzoate;methyl 5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;methyl 2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzoate;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydrochloride
SMILESCOC(=O)c1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C)cn2)C1.COC(=O)c1cc(Br)ccc1F.COC(=O)c1cc(Br)ccc1N1CC[C@H](Oc2ccc(C)cn2)C1.Cc1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4)cc3C(=O)NCCO)C2)nc1.Cc1ccc(O[C@H]2CCNC2)nc1.Cl.NCCO.OB(O)c1ccccc1
InChIInChI=1S/C25H27N3O3.C24H24N2O3.C18H19BrN2O3.C10H14N2O.C8H6BrFO2.C6H7BO2.C2H7NO.ClH/c1-18-7-10-24(27-16-18)31-21-11-13-28(17-21)23-9-8-20(19-5-3-2-4-6-19)15-22(23)25(30)26-12-14-29;1-17-8-11-23(25-15-17)29-20-12-13-26(16-20)22-10-9-19(14-21(22)24(27)28-2)18-6-4-3-5-7-18;1-12-3-6-17(20-10-12)24-14-7-8-21(11-14)16-5-4-13(19)9-15(16)18(22)23-2;1-8-2-3-10(12-6-8)13-9-4-5-11-7-9;1-12-8(11)6-4-5(9)2-3-7(6)10;8-7(9)6-4-2-1-3-5-6;3-1-2-4;/h2-10,15-16,21,29H,11-14,17H2,1H3,(H,26,30);3-11,14-15,20H,12-13,16H2,1-2H3;3-6,9-10,14H,7-8,11H2,1-2H3;2-3,6,9,11H,4-5,7H2,1H3;2-4H,1H3;1-5,8-9H;4H,1-3H2;1H/t21-;20-;14-;9-;;;;/m0000..../s1
InChIKeyWJLQZONEVGQKNI-TTYLHFPGSA-N
XLogP13.77
TPSA325.17 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001827.99
LogP ≤ 513.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 2-aminoethanol;N-(2-hydroxyethyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzamide;methyl 5-bromo-2-fluorobenzoate;methyl 5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;methyl 2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzoate;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydrochloride with MolForge

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Related Compounds

3-bromo-2-(2-methoxy-3-pyridinyl)-N-(3-morpholin-4-ylpropyl)-1H-indole-5-carboxamide;tert-butyl 3-bromo-2-(2-methoxy-3-pyridinyl)-5-(3-morpholin-4-ylpropylcarbamoyl)indole-1-carboxylate;tert-butyl 2-(2-methoxy-3-pyridinyl)-5-(3-morpholin-4-ylpropylcarbamoyl)-3-phenylindole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N-(3-morpholin-4-ylpropyl)-2-(2-oxo-1H-pyridin-3-yl)-3-phenyl-1H-indole-5-carboxamide;phenylboronic acid
CID 157386977
[(3aR,4S,9bR)-8-bromo-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methyl 3,3-dimethylbutanoate;[(3aR,4S,9bR)-8-(3-fluorophenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;[(3aR,4S,9bR)-8-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol;1-O-benzyl 4-O-(3,3-dimethylbutanoyl) (3aR,4S,9bR)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1,4-dicarboxylate;carbanide;(3-fluorophenyl)boronic acid;(4-methoxyphenyl)boronic acid;bis(palladium(2+))
CID 161126032
CID 167536953
CID 167536953
CID 167537863
CID 167537863
CID 167551349
CID 167551349
5-bromo-2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-bromo-2-fluorobenzonitrile;2-[(3R)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-3-chloropyridine;2-[(3R)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-pyridin-3-ylbenzamide;3-chloro-2-[(3R)-pyrrolidin-3-yl]oxypyridine;pyridin-3-ylboronic acid
CID 167574959
4-bromo-1-fluoro-2-isocyanobenzene;2-[(3S)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;hydrochloride
CID 167588890
4-bromo-1-fluoro-2-isocyanobenzene;2-[(3R)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-bromo-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride
CID 167588891
sodium;2-bromo-6-fluorobenzonitrile;2-[(3S)-1-(3-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;2-bromo-6-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrogen peroxide;2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-6-phenylbenzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydroxide;hydrochloride
CID 167591529
5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide;pyridin-2-ylboronic acid;5-pyridin-2-yl-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide
CID 167597279
5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide;pyridin-4-ylboronic acid;5-pyridin-4-yl-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide
CID 167607668
5-bromo-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzamide;phenylboronic acid
CID 167643788

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;N-(2-hydroxyethyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzamide;methyl 5-bromo-2-fluorobenzoate;methyl 5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;methyl 2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzoate;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydrochloride?
The IUPAC name of 2-aminoethanol;N-(2-hydroxyethyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzamide;methyl 5-bromo-2-fluorobenzoate;methyl 5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;methyl 2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzoate;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydrochloride (CID 167678327) is 2-aminoethanol;N-(2-hydroxyethyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzamide;methyl 5-bromo-2-fluorobenzoate;methyl 5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;methyl 2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzoate;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydrochloride.
What is the SMILES notation for 2-aminoethanol;N-(2-hydroxyethyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzamide;methyl 5-bromo-2-fluorobenzoate;methyl 5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;methyl 2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzoate;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydrochloride?
The canonical SMILES for 2-aminoethanol;N-(2-hydroxyethyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzamide;methyl 5-bromo-2-fluorobenzoate;methyl 5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;methyl 2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzoate;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydrochloride is COC(=O)c1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc(C)cn2)C1.COC(=O)c1cc(Br)ccc1F.COC(=O)c1cc(Br)ccc1N1CC[C@H](Oc2ccc(C)cn2)C1.Cc1ccc(O[C@H]2CCN(c3ccc(-c4ccccc4)cc3C(=O)NCCO)C2)nc1.Cc1ccc(O[C@H]2CCNC2)nc1.Cl.NCCO.OB(O)c1ccccc1.
What is the InChIKey of 2-aminoethanol;N-(2-hydroxyethyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzamide;methyl 5-bromo-2-fluorobenzoate;methyl 5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;methyl 2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzoate;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydrochloride?
The InChIKey is WJLQZONEVGQKNI-TTYLHFPGSA-N. The full InChI is InChI=1S/C25H27N3O3.C24H24N2O3.C18H19BrN2O3.C10H14N2O.C8H6BrFO2.C6H7BO2.C2H7NO.ClH/c1-18-7-10-24(27-16-18)31-21-11-13-28(17-21)23-9-8-20(19-5-3-2-4-6-19)15-22(23)25(30)26-12-14-29;1-17-8-11-23(25-15-17)29-20-12-13-26(16-20)22-10-9-19(14-21(22)24(27)28-2)18-6-4-3-5-7-18;1-12-3-6-17(20-10-12)24-14-7-8-21(11-14)16-5-4-13(19)9-15(16)18(22)23-2;1-8-2-3-10(12-6-8)13-9-4-5-11-7-9;1-12-8(11)6-4-5(9)2-3-7(6)10;8-7(9)6-4-2-1-3-5-6;3-1-2-4;/h2-10,15-16,21,29H,11-14,17H2,1H3,(H,26,30);3-11,14-15,20H,12-13,16H2,1-2H3;3-6,9-10,14H,7-8,11H2,1-2H3;2-3,6,9,11H,4-5,7H2,1H3;2-4H,1H3;1-5,8-9H;4H,1-3H2;1H/t21-;20-;14-;9-;;;;/m0000..../s1.
What are the key properties of 2-aminoethanol;N-(2-hydroxyethyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzamide;methyl 5-bromo-2-fluorobenzoate;methyl 5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;methyl 2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzoate;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydrochloride?
2-aminoethanol;N-(2-hydroxyethyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzamide;methyl 5-bromo-2-fluorobenzoate;methyl 5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;methyl 2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzoate;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydrochloride has a molecular weight of 1827.99 g/mol, XLogP of 13.77, 21 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;N-(2-hydroxyethyl)-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzamide;methyl 5-bromo-2-fluorobenzoate;methyl 5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;methyl 2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenylbenzoate;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;phenylboronic acid;hydrochloride is sourced from PubChem (CID 167678327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).