3-bromo-2-chloro-5-[2-(oxiran-2-yl)ethyl]pyridine;5-bromo-6-chloropyridin-3-ol;(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-phenylpropan-2-ol;2-ethyloxirane;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-ol;methane

C62H72Br3Cl3N6O8 — CID 159255513

IUPAC3-bromo-2-chloro-5-[2-(oxiran-2-yl)ethyl]pyridine;5-bromo-6-chloropyridin-3-ol;(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-phenylpropan-2-ol;2-ethyloxirane;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-ol;methane
SMILESC.C.C.C.CCC1CO1.Cc1[nH]nc2ccc(-c3cc(OC[C@@H](O)Cc4ccccc4)cnc3-c3ccoc3)cc12.Clc1ncc(CCC2CO2)cc1Br.O[C@H](COc1cnc(Cl)c(Br)c1)Cc1ccccc1.Oc1cnc(Cl)c(Br)c1
InChIInChI=1S/C26H23N3O3.C14H13BrClNO2.C9H9BrClNO.C5H3BrClNO.C4H8O.4CH4/c1-17-23-12-19(7-8-25(23)29-28-17)24-13-22(14-27-26(24)20-9-10-31-15-20)32-16-21(30)11-18-5-3-2-4-6-18;15-13-7-12(8-17-14(13)16)19-9-11(18)6-10-4-2-1-3-5-10;10-8-3-6(4-12-9(8)11)1-2-7-5-13-7;6-4-1-3(9)2-8-5(4)7;1-2-4-3-5-4;;;;/h2-10,12-15,21,30H,11,16H2,1H3,(H,28,29);1-5,7-8,11,18H,6,9H2;3-4,7H,1-2,5H2;1-2,9H;4H,2-3H2,1H3;4*1H4/t21-;11-;;;;;;;/m00......./s1
InChIKeyKVVPREBRWDBUOP-NGDFGFKOSA-N
MW1375.36 g/mol
LogP17.03
Rot. Bonds16

About 3-bromo-2-chloro-5-[2-(oxiran-2-yl)ethyl]pyridine;5-bromo-6-chloropyridin-3-ol;(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-phenylpropan-2-ol;2-ethyloxirane;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-ol;methane

3-bromo-2-chloro-5-[2-(oxiran-2-yl)ethyl]pyridine;5-bromo-6-chloropyridin-3-ol;(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-phenylpropan-2-ol;2-ethyloxirane;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-ol;methane (PubChem CID 159255513) has the molecular formula C62H72Br3Cl3N6O8 and a molecular weight of 1375.36 g/mol. Its IUPAC name is 3-bromo-2-chloro-5-[2-(oxiran-2-yl)ethyl]pyridine;5-bromo-6-chloropyridin-3-ol;(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-phenylpropan-2-ol;2-ethyloxirane;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-ol;methane.

Molecular Properties

Compound Name3-bromo-2-chloro-5-[2-(oxiran-2-yl)ethyl]pyridine;5-bromo-6-chloropyridin-3-ol;(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-phenylpropan-2-ol;2-ethyloxirane;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-ol;methane
PubChem CID159255513
Molecular FormulaC62H72Br3Cl3N6O8
Molecular Weight1375.36 g/mol
Exact Mass1370.20
IUPAC Name3-bromo-2-chloro-5-[2-(oxiran-2-yl)ethyl]pyridine;5-bromo-6-chloropyridin-3-ol;(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-phenylpropan-2-ol;2-ethyloxirane;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-ol;methane
SMILESC.C.C.C.CCC1CO1.Cc1[nH]nc2ccc(-c3cc(OC[C@@H](O)Cc4ccccc4)cnc3-c3ccoc3)cc12.Clc1ncc(CCC2CO2)cc1Br.O[C@H](COc1cnc(Cl)c(Br)c1)Cc1ccccc1.Oc1cnc(Cl)c(Br)c1
InChIInChI=1S/C26H23N3O3.C14H13BrClNO2.C9H9BrClNO.C5H3BrClNO.C4H8O.4CH4/c1-17-23-12-19(7-8-25(23)29-28-17)24-13-22(14-27-26(24)20-9-10-31-15-20)32-16-21(30)11-18-5-3-2-4-6-18;15-13-7-12(8-17-14(13)16)19-9-11(18)6-10-4-2-1-3-5-10;10-8-3-6(4-12-9(8)11)1-2-7-5-13-7;6-4-1-3(9)2-8-5(4)7;1-2-4-3-5-4;;;;/h2-10,12-15,21,30H,11,16H2,1H3,(H,28,29);1-5,7-8,11,18H,6,9H2;3-4,7H,1-2,5H2;1-2,9H;4H,2-3H2,1H3;4*1H4/t21-;11-;;;;;;;/m00......./s1
InChIKeyKVVPREBRWDBUOP-NGDFGFKOSA-N
XLogP17.03
TPSA197.59 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001375.36
LogP ≤ 517.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-bromo-2-chloro-5-[2-(oxiran-2-yl)ethyl]pyridine;5-bromo-6-chloropyridin-3-ol;(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-phenylpropan-2-ol;2-ethyloxirane;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-ol;methane with MolForge

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Related Compounds

5-bromo-6-chloropyridin-3-ol;tert-butyl N-[(2S)-4-[(5-bromo-6-chloro-3-pyridinyl)oxy]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate;tert-butyl N-[(2S)-4-[[6-chloro-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate;tert-butyl N-[(2S)-4-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate;(2S)-4-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-1-[4-(trifluoromethyl)phenyl]butan-2-amine;(3-methyl-2H-indazol-5-yl)boronic acid;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 159038301
benzenethiol;(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-(1H-indol-3-yl)-N,N-dimethylpropan-2-amine;(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-(1H-indol-3-yl)-N-methylpropan-2-amine;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)-N,N-dimethylpropan-2-amine;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-(1H-indol-3-yl)-N-methylpropan-2-amine
CID 161755061

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-5-[2-(oxiran-2-yl)ethyl]pyridine;5-bromo-6-chloropyridin-3-ol;(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-phenylpropan-2-ol;2-ethyloxirane;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-ol;methane?
The IUPAC name of 3-bromo-2-chloro-5-[2-(oxiran-2-yl)ethyl]pyridine;5-bromo-6-chloropyridin-3-ol;(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-phenylpropan-2-ol;2-ethyloxirane;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-ol;methane (CID 159255513) is 3-bromo-2-chloro-5-[2-(oxiran-2-yl)ethyl]pyridine;5-bromo-6-chloropyridin-3-ol;(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-phenylpropan-2-ol;2-ethyloxirane;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-ol;methane.
What is the SMILES notation for 3-bromo-2-chloro-5-[2-(oxiran-2-yl)ethyl]pyridine;5-bromo-6-chloropyridin-3-ol;(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-phenylpropan-2-ol;2-ethyloxirane;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-ol;methane?
The canonical SMILES for 3-bromo-2-chloro-5-[2-(oxiran-2-yl)ethyl]pyridine;5-bromo-6-chloropyridin-3-ol;(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-phenylpropan-2-ol;2-ethyloxirane;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-ol;methane is C.C.C.C.CCC1CO1.Cc1[nH]nc2ccc(-c3cc(OC[C@@H](O)Cc4ccccc4)cnc3-c3ccoc3)cc12.Clc1ncc(CCC2CO2)cc1Br.O[C@H](COc1cnc(Cl)c(Br)c1)Cc1ccccc1.Oc1cnc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-2-chloro-5-[2-(oxiran-2-yl)ethyl]pyridine;5-bromo-6-chloropyridin-3-ol;(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-phenylpropan-2-ol;2-ethyloxirane;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-ol;methane?
The InChIKey is KVVPREBRWDBUOP-NGDFGFKOSA-N. The full InChI is InChI=1S/C26H23N3O3.C14H13BrClNO2.C9H9BrClNO.C5H3BrClNO.C4H8O.4CH4/c1-17-23-12-19(7-8-25(23)29-28-17)24-13-22(14-27-26(24)20-9-10-31-15-20)32-16-21(30)11-18-5-3-2-4-6-18;15-13-7-12(8-17-14(13)16)19-9-11(18)6-10-4-2-1-3-5-10;10-8-3-6(4-12-9(8)11)1-2-7-5-13-7;6-4-1-3(9)2-8-5(4)7;1-2-4-3-5-4;;;;/h2-10,12-15,21,30H,11,16H2,1H3,(H,28,29);1-5,7-8,11,18H,6,9H2;3-4,7H,1-2,5H2;1-2,9H;4H,2-3H2,1H3;4*1H4/t21-;11-;;;;;;;/m00......./s1.
What are the key properties of 3-bromo-2-chloro-5-[2-(oxiran-2-yl)ethyl]pyridine;5-bromo-6-chloropyridin-3-ol;(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-phenylpropan-2-ol;2-ethyloxirane;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-ol;methane?
3-bromo-2-chloro-5-[2-(oxiran-2-yl)ethyl]pyridine;5-bromo-6-chloropyridin-3-ol;(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-phenylpropan-2-ol;2-ethyloxirane;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-ol;methane has a molecular weight of 1375.36 g/mol, XLogP of 17.03, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-5-[2-(oxiran-2-yl)ethyl]pyridine;5-bromo-6-chloropyridin-3-ol;(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-phenylpropan-2-ol;2-ethyloxirane;(2S)-1-[[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]oxy]-3-phenylpropan-2-ol;methane is sourced from PubChem (CID 159255513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).