5-bromo-2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzamide;5-bromo-2-fluorobenzonitrile;2-[(3S)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-6-chloroquinoline;6-chloro-2-[(3S)-pyrrolidin-3-yl]oxyquinoline;2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]-5-phenylbenzamide;phenylboronic acid;sulfuric acid

C92H79BBr3Cl4FN12O12S — CID 167678329

IUPAC5-bromo-2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzamide;5-bromo-2-fluorobenzonitrile;2-[(3S)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-6-chloroquinoline;6-chloro-2-[(3S)-pyrrolidin-3-yl]oxyquinoline;2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]-5-phenylbenzamide;phenylboronic acid;sulfuric acid
SMILESClc1ccc2nc(O[C@H]3CCNC3)ccc2c1.N#Cc1cc(Br)ccc1F.NC(=O)c1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc3cc(Cl)ccc3n2)C1.NC(=O)c1cc(Br)ccc1N1CC[C@H](Oc2ccc3cc(Cl)ccc3n2)C1.O=S(=O)(O)O.OB(O)c1ccccc1.[C-]#[N+]c1cc(Br)ccc1N1CC[C@H](Oc2ccc3cc(Cl)ccc3n2)C1
InChIInChI=1S/C26H22ClN3O2.C20H17BrClN3O2.C20H15BrClN3O.C13H13ClN2O.C7H3BrFN.C6H7BO2.H2O4S/c27-20-8-9-23-19(14-20)7-11-25(29-23)32-21-12-13-30(16-21)24-10-6-18(15-22(24)26(28)31)17-4-2-1-3-5-17;21-13-2-5-18(16(10-13)20(23)26)25-8-7-15(11-25)27-19-6-1-12-9-14(22)3-4-17(12)24-19;1-23-18-11-14(21)3-6-19(18)25-9-8-16(12-25)26-20-7-2-13-10-15(22)4-5-17(13)24-20;14-10-2-3-12-9(7-10)1-4-13(16-12)17-11-5-6-15-8-11;8-6-1-2-7(9)5(3-6)4-10;8-7(9)6-4-2-1-3-5-6;1-5(2,3)4/h1-11,14-15,21H,12-13,16H2,(H2,28,31);1-6,9-10,15H,7-8,11H2,(H2,23,26);2-7,10-11,16H,8-9,12H2;1-4,7,11,15H,5-6,8H2;1-3H;1-5,8-9H;(H2,1,2,3,4)/t21-;15-;16-;11-;;;/m0000.../s1
InChIKeyUXWSAWGZCVKCTM-NDCRIUSXSA-N
MW1988.12 g/mol
LogP19.38
Rot. Bonds15

About 5-bromo-2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzamide;5-bromo-2-fluorobenzonitrile;2-[(3S)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-6-chloroquinoline;6-chloro-2-[(3S)-pyrrolidin-3-yl]oxyquinoline;2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]-5-phenylbenzamide;phenylboronic acid;sulfuric acid

5-bromo-2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzamide;5-bromo-2-fluorobenzonitrile;2-[(3S)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-6-chloroquinoline;6-chloro-2-[(3S)-pyrrolidin-3-yl]oxyquinoline;2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]-5-phenylbenzamide;phenylboronic acid;sulfuric acid (PubChem CID 167678329) has the molecular formula C92H79BBr3Cl4FN12O12S and a molecular weight of 1988.12 g/mol. Its IUPAC name is 5-bromo-2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzamide;5-bromo-2-fluorobenzonitrile;2-[(3S)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-6-chloroquinoline;6-chloro-2-[(3S)-pyrrolidin-3-yl]oxyquinoline;2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]-5-phenylbenzamide;phenylboronic acid;sulfuric acid.

Molecular Properties

Compound Name5-bromo-2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzamide;5-bromo-2-fluorobenzonitrile;2-[(3S)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-6-chloroquinoline;6-chloro-2-[(3S)-pyrrolidin-3-yl]oxyquinoline;2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]-5-phenylbenzamide;phenylboronic acid;sulfuric acid
PubChem CID167678329
Molecular FormulaC92H79BBr3Cl4FN12O12S
Molecular Weight1988.12 g/mol
Exact Mass1982.20
IUPAC Name5-bromo-2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzamide;5-bromo-2-fluorobenzonitrile;2-[(3S)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-6-chloroquinoline;6-chloro-2-[(3S)-pyrrolidin-3-yl]oxyquinoline;2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]-5-phenylbenzamide;phenylboronic acid;sulfuric acid
SMILESClc1ccc2nc(O[C@H]3CCNC3)ccc2c1.N#Cc1cc(Br)ccc1F.NC(=O)c1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc3cc(Cl)ccc3n2)C1.NC(=O)c1cc(Br)ccc1N1CC[C@H](Oc2ccc3cc(Cl)ccc3n2)C1.O=S(=O)(O)O.OB(O)c1ccccc1.[C-]#[N+]c1cc(Br)ccc1N1CC[C@H](Oc2ccc3cc(Cl)ccc3n2)C1
InChIInChI=1S/C26H22ClN3O2.C20H17BrClN3O2.C20H15BrClN3O.C13H13ClN2O.C7H3BrFN.C6H7BO2.H2O4S/c27-20-8-9-23-19(14-20)7-11-25(29-23)32-21-12-13-30(16-21)24-10-6-18(15-22(24)26(28)31)17-4-2-1-3-5-17;21-13-2-5-18(16(10-13)20(23)26)25-8-7-15(11-25)27-19-6-1-12-9-14(22)3-4-17(12)24-19;1-23-18-11-14(21)3-6-19(18)25-9-8-16(12-25)26-20-7-2-13-10-15(22)4-5-17(13)24-20;14-10-2-3-12-9(7-10)1-4-13(16-12)17-11-5-6-15-8-11;8-6-1-2-7(9)5(3-6)4-10;8-7(9)6-4-2-1-3-5-6;1-5(2,3)4/h1-11,14-15,21H,12-13,16H2,(H2,28,31);1-6,9-10,15H,7-8,11H2,(H2,23,26);2-7,10-11,16H,8-9,12H2;1-4,7,11,15H,5-6,8H2;1-3H;1-5,8-9H;(H2,1,2,3,4)/t21-;15-;16-;11-;;;/m0000.../s1
InChIKeyUXWSAWGZCVKCTM-NDCRIUSXSA-N
XLogP19.38
TPSA339.62 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001988.12
LogP ≤ 519.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-bromo-2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzamide;5-bromo-2-fluorobenzonitrile;2-[(3S)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-6-chloroquinoline;6-chloro-2-[(3S)-pyrrolidin-3-yl]oxyquinoline;2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]-5-phenylbenzamide;phenylboronic acid;sulfuric acid with MolForge

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Related Compounds

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
5-bromo-2-[(3R)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzamide;5-bromo-2-fluorobenzonitrile;2-[(3R)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-6-chloroquinoline;6-chloro-2-[(3R)-pyrrolidin-3-yl]oxyquinoline;2-[(3R)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]-5-phenylbenzamide;phenylboronic acid;sulfuric acid
CID 167678330
5-bromo-2-fluorobenzonitrile;2-[(3R)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxypyridine;5-bromo-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide;5-phenyl-2-[(3R)-3-pyridin-2-yloxypyrrolidin-1-yl]benzamide;pyridin-2-ylboronic acid;2-[(3R)-pyrrolidin-3-yl]oxypyridine
CID 167699275

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzamide;5-bromo-2-fluorobenzonitrile;2-[(3S)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-6-chloroquinoline;6-chloro-2-[(3S)-pyrrolidin-3-yl]oxyquinoline;2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]-5-phenylbenzamide;phenylboronic acid;sulfuric acid?
The IUPAC name of 5-bromo-2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzamide;5-bromo-2-fluorobenzonitrile;2-[(3S)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-6-chloroquinoline;6-chloro-2-[(3S)-pyrrolidin-3-yl]oxyquinoline;2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]-5-phenylbenzamide;phenylboronic acid;sulfuric acid (CID 167678329) is 5-bromo-2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzamide;5-bromo-2-fluorobenzonitrile;2-[(3S)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-6-chloroquinoline;6-chloro-2-[(3S)-pyrrolidin-3-yl]oxyquinoline;2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]-5-phenylbenzamide;phenylboronic acid;sulfuric acid.
What is the SMILES notation for 5-bromo-2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzamide;5-bromo-2-fluorobenzonitrile;2-[(3S)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-6-chloroquinoline;6-chloro-2-[(3S)-pyrrolidin-3-yl]oxyquinoline;2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]-5-phenylbenzamide;phenylboronic acid;sulfuric acid?
The canonical SMILES for 5-bromo-2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzamide;5-bromo-2-fluorobenzonitrile;2-[(3S)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-6-chloroquinoline;6-chloro-2-[(3S)-pyrrolidin-3-yl]oxyquinoline;2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]-5-phenylbenzamide;phenylboronic acid;sulfuric acid is Clc1ccc2nc(O[C@H]3CCNC3)ccc2c1.N#Cc1cc(Br)ccc1F.NC(=O)c1cc(-c2ccccc2)ccc1N1CC[C@H](Oc2ccc3cc(Cl)ccc3n2)C1.NC(=O)c1cc(Br)ccc1N1CC[C@H](Oc2ccc3cc(Cl)ccc3n2)C1.O=S(=O)(O)O.OB(O)c1ccccc1.[C-]#[N+]c1cc(Br)ccc1N1CC[C@H](Oc2ccc3cc(Cl)ccc3n2)C1.
What is the InChIKey of 5-bromo-2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzamide;5-bromo-2-fluorobenzonitrile;2-[(3S)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-6-chloroquinoline;6-chloro-2-[(3S)-pyrrolidin-3-yl]oxyquinoline;2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]-5-phenylbenzamide;phenylboronic acid;sulfuric acid?
The InChIKey is UXWSAWGZCVKCTM-NDCRIUSXSA-N. The full InChI is InChI=1S/C26H22ClN3O2.C20H17BrClN3O2.C20H15BrClN3O.C13H13ClN2O.C7H3BrFN.C6H7BO2.H2O4S/c27-20-8-9-23-19(14-20)7-11-25(29-23)32-21-12-13-30(16-21)24-10-6-18(15-22(24)26(28)31)17-4-2-1-3-5-17;21-13-2-5-18(16(10-13)20(23)26)25-8-7-15(11-25)27-19-6-1-12-9-14(22)3-4-17(12)24-19;1-23-18-11-14(21)3-6-19(18)25-9-8-16(12-25)26-20-7-2-13-10-15(22)4-5-17(13)24-20;14-10-2-3-12-9(7-10)1-4-13(16-12)17-11-5-6-15-8-11;8-6-1-2-7(9)5(3-6)4-10;8-7(9)6-4-2-1-3-5-6;1-5(2,3)4/h1-11,14-15,21H,12-13,16H2,(H2,28,31);1-6,9-10,15H,7-8,11H2,(H2,23,26);2-7,10-11,16H,8-9,12H2;1-4,7,11,15H,5-6,8H2;1-3H;1-5,8-9H;(H2,1,2,3,4)/t21-;15-;16-;11-;;;/m0000.../s1.
What are the key properties of 5-bromo-2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzamide;5-bromo-2-fluorobenzonitrile;2-[(3S)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-6-chloroquinoline;6-chloro-2-[(3S)-pyrrolidin-3-yl]oxyquinoline;2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]-5-phenylbenzamide;phenylboronic acid;sulfuric acid?
5-bromo-2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzamide;5-bromo-2-fluorobenzonitrile;2-[(3S)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-6-chloroquinoline;6-chloro-2-[(3S)-pyrrolidin-3-yl]oxyquinoline;2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]-5-phenylbenzamide;phenylboronic acid;sulfuric acid has a molecular weight of 1988.12 g/mol, XLogP of 19.38, 15 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]benzamide;5-bromo-2-fluorobenzonitrile;2-[(3S)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-6-chloroquinoline;6-chloro-2-[(3S)-pyrrolidin-3-yl]oxyquinoline;2-[(3S)-3-(6-chloroquinolin-2-yl)oxypyrrolidin-1-yl]-5-phenylbenzamide;phenylboronic acid;sulfuric acid is sourced from PubChem (CID 167678329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).