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

C94H93Br2Cl8FN12O10 — CID 167703248

About 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

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 (PubChem CID 167703248) has the molecular formula C94H93Br2Cl8FN12O10 and a molecular weight of 2013.28 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167703248
• Molecular Formula: C94H93Br2Cl8FN12O10
• Molecular Weight: 2013.28 g/mol
• Exact Mass: 2006.30
• IUPAC Name: 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
• SMILES: C.CC(C)(C)C(=O)CC(=O)C(C)(C)C.Cl.Clc1cccnc1O[C@H]1CCNC1.NC(=O)c1cc(Oc2ccccc2Cl)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.Oc1ccccc1Cl.[C-]#[N+]c1cc(Br)ccc1F.[C-]#[N+]c1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[C-]#[N+]c1cc(Oc2ccccc2Cl)ccc1N1CC[C@H](Oc2ncccc2Cl)C1
• InChI: InChI=1S/C22H19Cl2N3O3.C22H17Cl2N3O2.C16H13BrClN3O.C11H20O2.C9H11ClN2O.C7H3BrFN.C6H5ClO.CH4.ClH/c23-17-4-1-2-6-20(17)29-14-7-8-19(16(12-14)21(25)28)27-11-9-15(13-27)30-22-18(24)5-3-10-26-22;1-25-19-13-15(28-21-7-3-2-5-17(21)23)8-9-20(19)27-12-10-16(14-27)29-22-18(24)6-4-11-26-22;1-19-14-9-11(17)4-5-15(14)21-8-6-12(10-21)22-16-13(18)3-2-7-20-16;1-10(2,3)8(12)7-9(13)11(4,5)6;10-8-2-1-4-12-9(8)13-7-3-5-11-6-7;1-10-7-4-5(8)2-3-6(7)9;7-5-3-1-2-4-6(5)8;;/h1-8,10,12,15H,9,11,13H2,(H2,25,28);2-9,11,13,16H,10,12,14H2;2-5,7,9,12H,6,8,10H2;7H2,1-6H3;1-2,4,7,11H,3,5-6H2;2-4H;1-4,8H;1H4;1H/t15-;16-;12-;;7-;;;;/m000.0..../s1
• InChIKey: RSZCKCQMUDBDAO-DGQHXHIDSA-N
• XLogP: 26.36
• TPSA: 239.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2013.28
LogP ≤ 5	26.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.CC(C)(C)C(=O)CC(=O)C(C)(C)C.Cl.Clc1cccnc1O[C@H]1CCNC1.NC(=O)c1cc(Oc2ccccc2Cl)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.Oc1ccccc1Cl.[C-]#[N+]c1cc(Br)ccc1F.[C-]#[N+]c1cc(Br)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.[C-]#[N+]c1cc(Oc2ccccc2Cl)ccc1N1CC[C@H](Oc2ncccc2Cl)C1.

What is the InChIKey of 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?

The InChIKey is RSZCKCQMUDBDAO-DGQHXHIDSA-N. The full InChI is InChI=1S/C22H19Cl2N3O3.C22H17Cl2N3O2.C16H13BrClN3O.C11H20O2.C9H11ClN2O.C7H3BrFN.C6H5ClO.CH4.ClH/c23-17-4-1-2-6-20(17)29-14-7-8-19(16(12-14)21(25)28)27-11-9-15(13-27)30-22-18(24)5-3-10-26-22;1-25-19-13-15(28-21-7-3-2-5-17(21)23)8-9-20(19)27-12-10-16(14-27)29-22-18(24)6-4-11-26-22;1-19-14-9-11(17)4-5-15(14)21-8-6-12(10-21)22-16-13(18)3-2-7-20-16;1-10(2,3)8(12)7-9(13)11(4,5)6;10-8-2-1-4-12-9(8)13-7-3-5-11-6-7;1-10-7-4-5(8)2-3-6(7)9;7-5-3-1-2-4-6(5)8;;/h1-8,10,12,15H,9,11,13H2,(H2,25,28);2-9,11,13,16H,10,12,14H2;2-5,7,9,12H,6,8,10H2;7H2,1-6H3;1-2,4,7,11H,3,5-6H2;2-4H;1-4,8H;1H4;1H/t15-;16-;12-;;7-;;;;/m000.0..../s1.

What are the key properties of 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?

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 has a molecular weight of 2013.28 g/mol, XLogP of 26.36, 18 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167703248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).