5-bromo-2-chloropyridine;4-chloro-1-(4-fluorophenyl)butan-1-one;2-chloro-5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine;5-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridine-2-carboxamide;methyl 4-(aminomethyl)benzoate;methyl 4-[[[5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carbonyl]amino]methyl]benzoate;methyl 5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carboxylate;hydrochloride;hydroiodide

C106H101BrCl4F5IN8O15 — CID 161155272

IUPAC5-bromo-2-chloropyridine;4-chloro-1-(4-fluorophenyl)butan-1-one;2-chloro-5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine;5-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridine-2-carboxamide;methyl 4-(aminomethyl)benzoate;methyl 4-[[[5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carbonyl]amino]methyl]benzoate;methyl 5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carboxylate;hydrochloride;hydroiodide
SMILESCOC(=O)c1ccc(C2(c3ccc(F)cc3)CCCO2)cn1.COC(=O)c1ccc(CN)cc1.COC(=O)c1ccc(CNC(=O)c2ccc(C3(c4ccc(F)cc4)CCCO3)cn2)cc1.Cl.Clc1ccc(Br)cn1.Fc1ccc(C2(c3ccc(Cl)nc3)CCCO2)cc1.I.O=C(CCCCl)c1ccc(F)cc1.O=C(CO)c1ccc(CNC(=O)c2ccc(C3(c4ccc(F)cc4)CCCO3)cn2)cc1
InChIInChI=1S/2C25H23FN2O4.C17H16FNO3.C15H13ClFNO.C10H10ClFO.C9H11NO2.C5H3BrClN.ClH.HI/c1-31-24(30)18-5-3-17(4-6-18)15-28-23(29)22-12-9-20(16-27-22)25(13-2-14-32-25)19-7-10-21(26)11-8-19;26-21-9-6-19(7-10-21)25(12-1-13-32-25)20-8-11-22(27-15-20)24(31)28-14-17-2-4-18(5-3-17)23(30)16-29;1-21-16(20)15-8-5-13(11-19-15)17(9-2-10-22-17)12-3-6-14(18)7-4-12;16-14-7-4-12(10-18-14)15(8-1-9-19-15)11-2-5-13(17)6-3-11;11-7-1-2-10(13)8-3-5-9(12)6-4-8;1-12-9(11)8-4-2-7(6-10)3-5-8;6-4-1-2-5(7)8-3-4;;/h3-12,16H,2,13-15H2,1H3,(H,28,29);2-11,15,29H,1,12-14,16H2,(H,28,31);3-8,11H,2,9-10H2,1H3;2-7,10H,1,8-9H2;3-6H,1-2,7H2;2-5H,6,10H2,1H3;1-3H;2*1H
InChIKeyKZLZMKSFOPFKGR-UHFFFAOYSA-N
MW2170.62 g/mol
LogP21.86
Rot. Bonds24

About 5-bromo-2-chloropyridine;4-chloro-1-(4-fluorophenyl)butan-1-one;2-chloro-5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine;5-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridine-2-carboxamide;methyl 4-(aminomethyl)benzoate;methyl 4-[[[5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carbonyl]amino]methyl]benzoate;methyl 5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carboxylate;hydrochloride;hydroiodide

5-bromo-2-chloropyridine;4-chloro-1-(4-fluorophenyl)butan-1-one;2-chloro-5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine;5-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridine-2-carboxamide;methyl 4-(aminomethyl)benzoate;methyl 4-[[[5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carbonyl]amino]methyl]benzoate;methyl 5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carboxylate;hydrochloride;hydroiodide (PubChem CID 161155272) has the molecular formula C106H101BrCl4F5IN8O15 and a molecular weight of 2170.62 g/mol. Its IUPAC name is 5-bromo-2-chloropyridine;4-chloro-1-(4-fluorophenyl)butan-1-one;2-chloro-5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine;5-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridine-2-carboxamide;methyl 4-(aminomethyl)benzoate;methyl 4-[[[5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carbonyl]amino]methyl]benzoate;methyl 5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carboxylate;hydrochloride;hydroiodide.

Molecular Properties

Compound Name5-bromo-2-chloropyridine;4-chloro-1-(4-fluorophenyl)butan-1-one;2-chloro-5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine;5-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridine-2-carboxamide;methyl 4-(aminomethyl)benzoate;methyl 4-[[[5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carbonyl]amino]methyl]benzoate;methyl 5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carboxylate;hydrochloride;hydroiodide
PubChem CID161155272
Molecular FormulaC106H101BrCl4F5IN8O15
Molecular Weight2170.62 g/mol
Exact Mass2166.43
IUPAC Name5-bromo-2-chloropyridine;4-chloro-1-(4-fluorophenyl)butan-1-one;2-chloro-5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine;5-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridine-2-carboxamide;methyl 4-(aminomethyl)benzoate;methyl 4-[[[5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carbonyl]amino]methyl]benzoate;methyl 5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carboxylate;hydrochloride;hydroiodide
SMILESCOC(=O)c1ccc(C2(c3ccc(F)cc3)CCCO2)cn1.COC(=O)c1ccc(CN)cc1.COC(=O)c1ccc(CNC(=O)c2ccc(C3(c4ccc(F)cc4)CCCO3)cn2)cc1.Cl.Clc1ccc(Br)cn1.Fc1ccc(C2(c3ccc(Cl)nc3)CCCO2)cc1.I.O=C(CCCCl)c1ccc(F)cc1.O=C(CO)c1ccc(CNC(=O)c2ccc(C3(c4ccc(F)cc4)CCCO3)cn2)cc1
InChIInChI=1S/2C25H23FN2O4.C17H16FNO3.C15H13ClFNO.C10H10ClFO.C9H11NO2.C5H3BrClN.ClH.HI/c1-31-24(30)18-5-3-17(4-6-18)15-28-23(29)22-12-9-20(16-27-22)25(13-2-14-32-25)19-7-10-21(26)11-8-19;26-21-9-6-19(7-10-21)25(12-1-13-32-25)20-8-11-22(27-15-20)24(31)28-14-17-2-4-18(5-3-17)23(30)16-29;1-21-16(20)15-8-5-13(11-19-15)17(9-2-10-22-17)12-3-6-14(18)7-4-12;16-14-7-4-12(10-18-14)15(8-1-9-19-15)11-2-5-13(17)6-3-11;11-7-1-2-10(13)8-3-5-9(12)6-4-8;1-12-9(11)8-4-2-7(6-10)3-5-8;6-4-1-2-5(7)8-3-4;;/h3-12,16H,2,13-15H2,1H3,(H,28,29);2-11,15,29H,1,12-14,16H2,(H,28,31);3-8,11H,2,9-10H2,1H3;2-7,10H,1,8-9H2;3-6H,1-2,7H2;2-5H,6,10H2,1H3;1-3H;2*1H
InChIKeyKZLZMKSFOPFKGR-UHFFFAOYSA-N
XLogP21.86
TPSA318.86 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002170.62
LogP ≤ 521.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-bromo-2-chloropyridine;4-chloro-1-(4-fluorophenyl)butan-1-one;2-chloro-5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine;5-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridine-2-carboxamide;methyl 4-(aminomethyl)benzoate;methyl 4-[[[5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carbonyl]amino]methyl]benzoate;methyl 5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carboxylate;hydrochloride;hydroiodide with MolForge

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Related Compounds

N-[(1R,2S)-1-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;1-[(4S,5R)-5-[4-[6-(1-amino-2,2,2-trifluoroethyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone;1-[(4S,5R)-5-[4-[6-[1-(benzylamino)-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-3-yl]-2,2-difluoroethanone;N-benzyl-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanamine;N-benzyl-1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanimine;1-(5-bromo-2-pyridinyl)-2,2,2-trifluoroethanone;2,5-dibromopyridine;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;ethyl 2,2,2-trifluoroacetate
CID 158198446
4-bromo-2-chloropyridine;2-chloro-4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]pyridine;bis((2-chloro-4-pyridinyl)-(4-fluorophenyl)methanone);4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridin-2-one;4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-1H-pyridin-2-one;methyl 4-[[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate
CID 157100435
4-bromo-2-chloropyridine;2-chloro-4-[2-(4-fluorophenyl)oxolan-2-yl]pyridine;bis(4-[2-(4-fluorophenyl)oxolan-2-yl]-1-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridin-2-one);4-[2-(4-fluorophenyl)oxolan-2-yl]-1H-pyridin-2-one;methyl 4-[[4-[2-(4-fluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate
CID 157328984
5-bromo-2-chloropyridine;2-chloro-5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine;5-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridine-2-carboxamide;5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carboxylic acid;methyl 4-[[[5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carbonyl]amino]methyl]benzoate;methyl 5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carboxylate
CID 160154114
(1R,2S)-2-amino-1-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-3-fluoropropan-1-ol;tert-butyl (4S,5R)-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;tert-butyl (4S,5R)-5-[4-[6-(dimethylcarbamoyl)-3-pyridinyl]phenyl]-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate;(4S,5S)-1,1-dichloro-5-[4-[6-[(dimethylamino)methyl]-3-pyridinyl]phenyl]-4-(fluoromethyl)-5-hydroxypentan-2-one;ethyl 2,2-dichloroacetate;5-[4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]pyridine-2-carboxylic acid
CID 160994587
4-chloro-1-pyridin-2-ylbutan-1-one;2-chloro-4-(2-pyridin-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-pyridin-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-pyridin-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;methyl pyridine-2-carboxylate;3-(pyridine-2-carbonyl)oxolan-2-one;4-(2-pyridin-2-yloxolan-2-yl)-1H-pyridin-2-one
CID 161022407

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloropyridine;4-chloro-1-(4-fluorophenyl)butan-1-one;2-chloro-5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine;5-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridine-2-carboxamide;methyl 4-(aminomethyl)benzoate;methyl 4-[[[5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carbonyl]amino]methyl]benzoate;methyl 5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carboxylate;hydrochloride;hydroiodide?
The IUPAC name of 5-bromo-2-chloropyridine;4-chloro-1-(4-fluorophenyl)butan-1-one;2-chloro-5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine;5-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridine-2-carboxamide;methyl 4-(aminomethyl)benzoate;methyl 4-[[[5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carbonyl]amino]methyl]benzoate;methyl 5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carboxylate;hydrochloride;hydroiodide (CID 161155272) is 5-bromo-2-chloropyridine;4-chloro-1-(4-fluorophenyl)butan-1-one;2-chloro-5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine;5-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridine-2-carboxamide;methyl 4-(aminomethyl)benzoate;methyl 4-[[[5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carbonyl]amino]methyl]benzoate;methyl 5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carboxylate;hydrochloride;hydroiodide.
What is the SMILES notation for 5-bromo-2-chloropyridine;4-chloro-1-(4-fluorophenyl)butan-1-one;2-chloro-5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine;5-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridine-2-carboxamide;methyl 4-(aminomethyl)benzoate;methyl 4-[[[5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carbonyl]amino]methyl]benzoate;methyl 5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carboxylate;hydrochloride;hydroiodide?
The canonical SMILES for 5-bromo-2-chloropyridine;4-chloro-1-(4-fluorophenyl)butan-1-one;2-chloro-5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine;5-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridine-2-carboxamide;methyl 4-(aminomethyl)benzoate;methyl 4-[[[5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carbonyl]amino]methyl]benzoate;methyl 5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carboxylate;hydrochloride;hydroiodide is COC(=O)c1ccc(C2(c3ccc(F)cc3)CCCO2)cn1.COC(=O)c1ccc(CN)cc1.COC(=O)c1ccc(CNC(=O)c2ccc(C3(c4ccc(F)cc4)CCCO3)cn2)cc1.Cl.Clc1ccc(Br)cn1.Fc1ccc(C2(c3ccc(Cl)nc3)CCCO2)cc1.I.O=C(CCCCl)c1ccc(F)cc1.O=C(CO)c1ccc(CNC(=O)c2ccc(C3(c4ccc(F)cc4)CCCO3)cn2)cc1.
What is the InChIKey of 5-bromo-2-chloropyridine;4-chloro-1-(4-fluorophenyl)butan-1-one;2-chloro-5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine;5-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridine-2-carboxamide;methyl 4-(aminomethyl)benzoate;methyl 4-[[[5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carbonyl]amino]methyl]benzoate;methyl 5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carboxylate;hydrochloride;hydroiodide?
The InChIKey is KZLZMKSFOPFKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H23FN2O4.C17H16FNO3.C15H13ClFNO.C10H10ClFO.C9H11NO2.C5H3BrClN.ClH.HI/c1-31-24(30)18-5-3-17(4-6-18)15-28-23(29)22-12-9-20(16-27-22)25(13-2-14-32-25)19-7-10-21(26)11-8-19;26-21-9-6-19(7-10-21)25(12-1-13-32-25)20-8-11-22(27-15-20)24(31)28-14-17-2-4-18(5-3-17)23(30)16-29;1-21-16(20)15-8-5-13(11-19-15)17(9-2-10-22-17)12-3-6-14(18)7-4-12;16-14-7-4-12(10-18-14)15(8-1-9-19-15)11-2-5-13(17)6-3-11;11-7-1-2-10(13)8-3-5-9(12)6-4-8;1-12-9(11)8-4-2-7(6-10)3-5-8;6-4-1-2-5(7)8-3-4;;/h3-12,16H,2,13-15H2,1H3,(H,28,29);2-11,15,29H,1,12-14,16H2,(H,28,31);3-8,11H,2,9-10H2,1H3;2-7,10H,1,8-9H2;3-6H,1-2,7H2;2-5H,6,10H2,1H3;1-3H;2*1H.
What are the key properties of 5-bromo-2-chloropyridine;4-chloro-1-(4-fluorophenyl)butan-1-one;2-chloro-5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine;5-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridine-2-carboxamide;methyl 4-(aminomethyl)benzoate;methyl 4-[[[5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carbonyl]amino]methyl]benzoate;methyl 5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carboxylate;hydrochloride;hydroiodide?
5-bromo-2-chloropyridine;4-chloro-1-(4-fluorophenyl)butan-1-one;2-chloro-5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine;5-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridine-2-carboxamide;methyl 4-(aminomethyl)benzoate;methyl 4-[[[5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carbonyl]amino]methyl]benzoate;methyl 5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carboxylate;hydrochloride;hydroiodide has a molecular weight of 2170.62 g/mol, XLogP of 21.86, 24 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloropyridine;4-chloro-1-(4-fluorophenyl)butan-1-one;2-chloro-5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine;5-[2-(4-fluorophenyl)oxolan-2-yl]-N-[[4-(2-hydroxyacetyl)phenyl]methyl]pyridine-2-carboxamide;methyl 4-(aminomethyl)benzoate;methyl 4-[[[5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carbonyl]amino]methyl]benzoate;methyl 5-[2-(4-fluorophenyl)oxolan-2-yl]pyridine-2-carboxylate;hydrochloride;hydroiodide is sourced from PubChem (CID 161155272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).