2-(4-bromo-2-fluorophenyl)-6-(4-ethylpiperazin-1-yl)pyridin-3-ol;1-[6-(4-bromo-2-fluorophenyl)-5-methyl-2-pyridinyl]-4-ethylpiperazine;2-bromo-6-iodo-3-methylpyridine;1-(6-bromo-5-methyl-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione

C86H95Br4F3IN15O6 — CID 161369878

IUPAC2-(4-bromo-2-fluorophenyl)-6-(4-ethylpiperazin-1-yl)pyridin-3-ol;1-[6-(4-bromo-2-fluorophenyl)-5-methyl-2-pyridinyl]-4-ethylpiperazine;2-bromo-6-iodo-3-methylpyridine;1-(6-bromo-5-methyl-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
SMILESCCN1CCN(c2ccc(C)c(-c3ccc(Br)cc3F)n2)CC1.CCN1CCN(c2ccc(C)c(Br)n2)CC1.CCN1CCN(c2ccc(O)c(-c3ccc(Br)cc3F)n2)CC1.CCN1CCN(c2ccc(O)c(-c3ccc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)CC(=O)NC4=O)cc3F)n2)CC1.Cc1ccc(I)nc1Br
InChIInChI=1S/C33H32FN5O5.C18H21BrFN3.C17H19BrFN3O.C12H18BrN3.C6H5BrIN/c1-3-37-12-14-38(15-13-37)28-9-8-27(40)30(35-28)24-7-4-21(16-26(24)34)10-11-33(18-29(41)36-32(33)43)20-39-19-22-5-6-23(44-2)17-25(22)31(39)42;1-3-22-8-10-23(11-9-22)17-7-4-13(2)18(21-17)15-6-5-14(19)12-16(15)20;1-2-21-7-9-22(10-8-21)16-6-5-15(23)17(20-16)13-4-3-12(18)11-14(13)19;1-3-15-6-8-16(9-7-15)11-5-4-10(2)12(13)14-11;1-4-2-3-5(8)9-6(4)7/h4-9,16-17,40H,3,12-15,18-20H2,1-2H3,(H,36,41,43);4-7,12H,3,8-11H2,1-2H3;3-6,11,23H,2,7-10H2,1H3;4-5H,3,6-9H2,1-2H3;2-3H,1H3/t33-;;;;/m1..../s1
InChIKeyVQHYIMVAVOGORM-DRLCBRQYSA-N
MW1938.32 g/mol
LogP15.43
Rot. Bonds14

About 2-(4-bromo-2-fluorophenyl)-6-(4-ethylpiperazin-1-yl)pyridin-3-ol;1-[6-(4-bromo-2-fluorophenyl)-5-methyl-2-pyridinyl]-4-ethylpiperazine;2-bromo-6-iodo-3-methylpyridine;1-(6-bromo-5-methyl-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione

2-(4-bromo-2-fluorophenyl)-6-(4-ethylpiperazin-1-yl)pyridin-3-ol;1-[6-(4-bromo-2-fluorophenyl)-5-methyl-2-pyridinyl]-4-ethylpiperazine;2-bromo-6-iodo-3-methylpyridine;1-(6-bromo-5-methyl-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 161369878) has the molecular formula C86H95Br4F3IN15O6 and a molecular weight of 1938.32 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-6-(4-ethylpiperazin-1-yl)pyridin-3-ol;1-[6-(4-bromo-2-fluorophenyl)-5-methyl-2-pyridinyl]-4-ethylpiperazine;2-bromo-6-iodo-3-methylpyridine;1-(6-bromo-5-methyl-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-6-(4-ethylpiperazin-1-yl)pyridin-3-ol;1-[6-(4-bromo-2-fluorophenyl)-5-methyl-2-pyridinyl]-4-ethylpiperazine;2-bromo-6-iodo-3-methylpyridine;1-(6-bromo-5-methyl-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
PubChem CID161369878
Molecular FormulaC86H95Br4F3IN15O6
Molecular Weight1938.32 g/mol
Exact Mass1933.33
IUPAC Name2-(4-bromo-2-fluorophenyl)-6-(4-ethylpiperazin-1-yl)pyridin-3-ol;1-[6-(4-bromo-2-fluorophenyl)-5-methyl-2-pyridinyl]-4-ethylpiperazine;2-bromo-6-iodo-3-methylpyridine;1-(6-bromo-5-methyl-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
SMILESCCN1CCN(c2ccc(C)c(-c3ccc(Br)cc3F)n2)CC1.CCN1CCN(c2ccc(C)c(Br)n2)CC1.CCN1CCN(c2ccc(O)c(-c3ccc(Br)cc3F)n2)CC1.CCN1CCN(c2ccc(O)c(-c3ccc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)CC(=O)NC4=O)cc3F)n2)CC1.Cc1ccc(I)nc1Br
InChIInChI=1S/C33H32FN5O5.C18H21BrFN3.C17H19BrFN3O.C12H18BrN3.C6H5BrIN/c1-3-37-12-14-38(15-13-37)28-9-8-27(40)30(35-28)24-7-4-21(16-26(24)34)10-11-33(18-29(41)36-32(33)43)20-39-19-22-5-6-23(44-2)17-25(22)31(39)42;1-3-22-8-10-23(11-9-22)17-7-4-13(2)18(21-17)15-6-5-14(19)12-16(15)20;1-2-21-7-9-22(10-8-21)16-6-5-15(23)17(20-16)13-4-3-12(18)11-14(13)19;1-3-15-6-8-16(9-7-15)11-5-4-10(2)12(13)14-11;1-4-2-3-5(8)9-6(4)7/h4-9,16-17,40H,3,12-15,18-20H2,1-2H3,(H,36,41,43);4-7,12H,3,8-11H2,1-2H3;3-6,11,23H,2,7-10H2,1H3;4-5H,3,6-9H2,1-2H3;2-3H,1H3/t33-;;;;/m1..../s1
InChIKeyVQHYIMVAVOGORM-DRLCBRQYSA-N
XLogP15.43
TPSA206.54 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001938.32
LogP ≤ 515.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(4-bromo-2-fluorophenyl)-6-(4-ethylpiperazin-1-yl)pyridin-3-ol;1-[6-(4-bromo-2-fluorophenyl)-5-methyl-2-pyridinyl]-4-ethylpiperazine;2-bromo-6-iodo-3-methylpyridine;1-(6-bromo-5-methyl-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-6-(4-ethylpiperazin-1-yl)pyridin-3-ol;1-[6-(4-bromo-2-fluorophenyl)-5-methyl-2-pyridinyl]-4-ethylpiperazine;2-bromo-6-iodo-3-methylpyridine;1-(6-bromo-5-methyl-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-6-(4-ethylpiperazin-1-yl)pyridin-3-ol;1-[6-(4-bromo-2-fluorophenyl)-5-methyl-2-pyridinyl]-4-ethylpiperazine;2-bromo-6-iodo-3-methylpyridine;1-(6-bromo-5-methyl-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (CID 161369878) is 2-(4-bromo-2-fluorophenyl)-6-(4-ethylpiperazin-1-yl)pyridin-3-ol;1-[6-(4-bromo-2-fluorophenyl)-5-methyl-2-pyridinyl]-4-ethylpiperazine;2-bromo-6-iodo-3-methylpyridine;1-(6-bromo-5-methyl-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-6-(4-ethylpiperazin-1-yl)pyridin-3-ol;1-[6-(4-bromo-2-fluorophenyl)-5-methyl-2-pyridinyl]-4-ethylpiperazine;2-bromo-6-iodo-3-methylpyridine;1-(6-bromo-5-methyl-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-6-(4-ethylpiperazin-1-yl)pyridin-3-ol;1-[6-(4-bromo-2-fluorophenyl)-5-methyl-2-pyridinyl]-4-ethylpiperazine;2-bromo-6-iodo-3-methylpyridine;1-(6-bromo-5-methyl-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is CCN1CCN(c2ccc(C)c(-c3ccc(Br)cc3F)n2)CC1.CCN1CCN(c2ccc(C)c(Br)n2)CC1.CCN1CCN(c2ccc(O)c(-c3ccc(Br)cc3F)n2)CC1.CCN1CCN(c2ccc(O)c(-c3ccc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)CC(=O)NC4=O)cc3F)n2)CC1.Cc1ccc(I)nc1Br.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-6-(4-ethylpiperazin-1-yl)pyridin-3-ol;1-[6-(4-bromo-2-fluorophenyl)-5-methyl-2-pyridinyl]-4-ethylpiperazine;2-bromo-6-iodo-3-methylpyridine;1-(6-bromo-5-methyl-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?
The InChIKey is VQHYIMVAVOGORM-DRLCBRQYSA-N. The full InChI is InChI=1S/C33H32FN5O5.C18H21BrFN3.C17H19BrFN3O.C12H18BrN3.C6H5BrIN/c1-3-37-12-14-38(15-13-37)28-9-8-27(40)30(35-28)24-7-4-21(16-26(24)34)10-11-33(18-29(41)36-32(33)43)20-39-19-22-5-6-23(44-2)17-25(22)31(39)42;1-3-22-8-10-23(11-9-22)17-7-4-13(2)18(21-17)15-6-5-14(19)12-16(15)20;1-2-21-7-9-22(10-8-21)16-6-5-15(23)17(20-16)13-4-3-12(18)11-14(13)19;1-3-15-6-8-16(9-7-15)11-5-4-10(2)12(13)14-11;1-4-2-3-5(8)9-6(4)7/h4-9,16-17,40H,3,12-15,18-20H2,1-2H3,(H,36,41,43);4-7,12H,3,8-11H2,1-2H3;3-6,11,23H,2,7-10H2,1H3;4-5H,3,6-9H2,1-2H3;2-3H,1H3/t33-;;;;/m1..../s1.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-6-(4-ethylpiperazin-1-yl)pyridin-3-ol;1-[6-(4-bromo-2-fluorophenyl)-5-methyl-2-pyridinyl]-4-ethylpiperazine;2-bromo-6-iodo-3-methylpyridine;1-(6-bromo-5-methyl-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?
2-(4-bromo-2-fluorophenyl)-6-(4-ethylpiperazin-1-yl)pyridin-3-ol;1-[6-(4-bromo-2-fluorophenyl)-5-methyl-2-pyridinyl]-4-ethylpiperazine;2-bromo-6-iodo-3-methylpyridine;1-(6-bromo-5-methyl-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 1938.32 g/mol, XLogP of 15.43, 14 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-6-(4-ethylpiperazin-1-yl)pyridin-3-ol;1-[6-(4-bromo-2-fluorophenyl)-5-methyl-2-pyridinyl]-4-ethylpiperazine;2-bromo-6-iodo-3-methylpyridine;1-(6-bromo-5-methyl-2-pyridinyl)-4-ethylpiperazine;(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 161369878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).