5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzonitrile;5-bromo-2-fluorobenzonitrile;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzonitrile;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;methane;phenol

C83H75Br2Cl4FN12O8 — CID 167589005

IUPAC5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzonitrile;5-bromo-2-fluorobenzonitrile;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzonitrile;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;methane;phenol
SMILESC.Clc1cccnc1O[C@H]1CCNC1.N#Cc1cc(Br)ccc1F.N#Cc1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.N#Cc1cc(Oc2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.NC(=O)c1cc(Oc2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.Oc1ccccc1
InChIInChI=1S/C22H20ClN3O3.C22H18ClN3O2.C16H13BrClN3O.C9H11ClN2O.C7H3BrFN.C6H6O.CH4/c23-19-7-4-11-25-22(19)29-17-10-12-26(14-17)20-9-8-16(13-18(20)21(24)27)28-15-5-2-1-3-6-15;23-20-7-4-11-25-22(20)28-19-10-12-26(15-19)21-9-8-18(13-16(21)14-24)27-17-5-2-1-3-6-17;17-12-3-4-15(11(8-12)9-19)21-7-5-13(10-21)22-16-14(18)2-1-6-20-16;10-8-2-1-4-12-9(8)13-7-3-5-11-6-7;8-6-1-2-7(9)5(3-6)4-10;7-6-4-2-1-3-5-6;/h1-9,11,13,17H,10,12,14H2,(H2,24,27);1-9,11,13,19H,10,12,15H2;1-4,6,8,13H,5,7,10H2;1-2,4,7,11H,3,5-6H2;1-3H;1-5,7H;1H4/t17-;19-;13-;7-;;;/m0000.../s1
InChIKeyIEIOFSQMQBHCEU-AHQUCAGCSA-N
MW1689.21 g/mol
LogP19.33
Rot. Bonds16

About 5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzonitrile;5-bromo-2-fluorobenzonitrile;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzonitrile;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;methane;phenol

5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzonitrile;5-bromo-2-fluorobenzonitrile;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzonitrile;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;methane;phenol (PubChem CID 167589005) has the molecular formula C83H75Br2Cl4FN12O8 and a molecular weight of 1689.21 g/mol. Its IUPAC name is 5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzonitrile;5-bromo-2-fluorobenzonitrile;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzonitrile;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;methane;phenol.

Molecular Properties

Compound Name5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzonitrile;5-bromo-2-fluorobenzonitrile;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzonitrile;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;methane;phenol
PubChem CID167589005
Molecular FormulaC83H75Br2Cl4FN12O8
Molecular Weight1689.21 g/mol
Exact Mass1684.29
IUPAC Name5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzonitrile;5-bromo-2-fluorobenzonitrile;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzonitrile;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;methane;phenol
SMILESC.Clc1cccnc1O[C@H]1CCNC1.N#Cc1cc(Br)ccc1F.N#Cc1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.N#Cc1cc(Oc2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.NC(=O)c1cc(Oc2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.Oc1ccccc1
InChIInChI=1S/C22H20ClN3O3.C22H18ClN3O2.C16H13BrClN3O.C9H11ClN2O.C7H3BrFN.C6H6O.CH4/c23-19-7-4-11-25-22(19)29-17-10-12-26(14-17)20-9-8-16(13-18(20)21(24)27)28-15-5-2-1-3-6-15;23-20-7-4-11-25-22(20)28-19-10-12-26(15-19)21-9-8-18(13-16(21)14-24)27-17-5-2-1-3-6-17;17-12-3-4-15(11(8-12)9-19)21-7-5-13(10-21)22-16-14(18)2-1-6-20-16;10-8-2-1-4-12-9(8)13-7-3-5-11-6-7;8-6-1-2-7(9)5(3-6)4-10;7-6-4-2-1-3-5-6;/h1-9,11,13,17H,10,12,14H2,(H2,24,27);1-9,11,13,19H,10,12,15H2;1-4,6,8,13H,5,7,10H2;1-2,4,7,11H,3,5-6H2;1-3H;1-5,7H;1H4/t17-;19-;13-;7-;;;/m0000.../s1
InChIKeyIEIOFSQMQBHCEU-AHQUCAGCSA-N
XLogP19.33
TPSA263.38 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001689.21
LogP ≤ 519.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze 5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzonitrile;5-bromo-2-fluorobenzonitrile;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzonitrile;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;methane;phenol 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
2-[5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]phenyl]ethanol;2-[(3S)-1-(4-bromo-2-propylphenyl)pyrrolidin-3-yl]oxy-3-chloropyridine;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-(2-hydroxyethyl)phenyl]-hydroxymethyl]benzonitrile;3-[[4-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-3-propylphenyl]-hydroxymethyl]benzonitrile;3-isocyanobenzaldehyde
CID 167590646
CID 167618829
CID 167618829
CID 167676595
CID 167676595
4-bromo-1-fluoro-2-isocyanobenzene;2-[(3S)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-3-chloropyridine;3-chloro-2-[(3S)-1-[4-(2-chlorophenoxy)-2-isocyanophenyl]pyrrolidin-3-yl]oxypyridine;2-chlorophenol;5-(2-chlorophenoxy)-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;methane;2,2,6,6-tetramethylheptane-3,5-dione;hydrochloride
CID 167703248

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzonitrile;5-bromo-2-fluorobenzonitrile;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzonitrile;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;methane;phenol?
The IUPAC name of 5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzonitrile;5-bromo-2-fluorobenzonitrile;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzonitrile;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;methane;phenol (CID 167589005) is 5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzonitrile;5-bromo-2-fluorobenzonitrile;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzonitrile;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;methane;phenol.
What is the SMILES notation for 5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzonitrile;5-bromo-2-fluorobenzonitrile;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzonitrile;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;methane;phenol?
The canonical SMILES for 5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzonitrile;5-bromo-2-fluorobenzonitrile;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzonitrile;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;methane;phenol is C.Clc1cccnc1O[C@H]1CCNC1.N#Cc1cc(Br)ccc1F.N#Cc1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.N#Cc1cc(Oc2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.NC(=O)c1cc(Oc2ccccc2)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.Oc1ccccc1.
What is the InChIKey of 5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzonitrile;5-bromo-2-fluorobenzonitrile;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzonitrile;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;methane;phenol?
The InChIKey is IEIOFSQMQBHCEU-AHQUCAGCSA-N. The full InChI is InChI=1S/C22H20ClN3O3.C22H18ClN3O2.C16H13BrClN3O.C9H11ClN2O.C7H3BrFN.C6H6O.CH4/c23-19-7-4-11-25-22(19)29-17-10-12-26(14-17)20-9-8-16(13-18(20)21(24)27)28-15-5-2-1-3-6-15;23-20-7-4-11-25-22(20)28-19-10-12-26(15-19)21-9-8-18(13-16(21)14-24)27-17-5-2-1-3-6-17;17-12-3-4-15(11(8-12)9-19)21-7-5-13(10-21)22-16-14(18)2-1-6-20-16;10-8-2-1-4-12-9(8)13-7-3-5-11-6-7;8-6-1-2-7(9)5(3-6)4-10;7-6-4-2-1-3-5-6;/h1-9,11,13,17H,10,12,14H2,(H2,24,27);1-9,11,13,19H,10,12,15H2;1-4,6,8,13H,5,7,10H2;1-2,4,7,11H,3,5-6H2;1-3H;1-5,7H;1H4/t17-;19-;13-;7-;;;/m0000.../s1.
What are the key properties of 5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzonitrile;5-bromo-2-fluorobenzonitrile;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzonitrile;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;methane;phenol?
5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzonitrile;5-bromo-2-fluorobenzonitrile;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzonitrile;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;methane;phenol has a molecular weight of 1689.21 g/mol, XLogP of 19.33, 16 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]benzonitrile;5-bromo-2-fluorobenzonitrile;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzamide;2-[(3S)-3-[(3-chloro-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-phenoxybenzonitrile;3-chloro-2-[(3S)-pyrrolidin-3-yl]oxypyridine;methane;phenol is sourced from PubChem (CID 167589005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).