2-[4-bromo-1-(2,5-difluorophenyl)but-3-ynyl]-4-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one

C29H25BrF3N3O — CID 168948085

IUPAC2-[4-bromo-1-(2,5-difluorophenyl)but-3-ynyl]-4-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one
SMILESCN1CCN(c2ccc(-c3cc(F)c4c(c3)C(=O)N(C(CC#CBr)c3cc(F)ccc3F)C4)cc2)CC1
InChIInChI=1S/C29H25BrF3N3O/c1-34-11-13-35(14-12-34)22-7-4-19(5-8-22)20-15-23-25(27(33)16-20)18-36(29(23)37)28(3-2-10-30)24-17-21(31)6-9-26(24)32/h4-9,15-17,28H,3,11-14,18H2,1H3
InChIKeyCQKVPZHLBIZBGJ-UHFFFAOYSA-N
MW568.44 g/mol
LogP5.97
Rot. Bonds5

About 2-[4-bromo-1-(2,5-difluorophenyl)but-3-ynyl]-4-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one

2-[4-bromo-1-(2,5-difluorophenyl)but-3-ynyl]-4-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one (PubChem CID 168948085) has the molecular formula C29H25BrF3N3O and a molecular weight of 568.44 g/mol. Its IUPAC name is 2-[4-bromo-1-(2,5-difluorophenyl)but-3-ynyl]-4-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-bromo-1-(2,5-difluorophenyl)but-3-ynyl]-4-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one
PubChem CID168948085
Molecular FormulaC29H25BrF3N3O
Molecular Weight568.44 g/mol
Exact Mass567.11
IUPAC Name2-[4-bromo-1-(2,5-difluorophenyl)but-3-ynyl]-4-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one
SMILESCN1CCN(c2ccc(-c3cc(F)c4c(c3)C(=O)N(C(CC#CBr)c3cc(F)ccc3F)C4)cc2)CC1
InChIInChI=1S/C29H25BrF3N3O/c1-34-11-13-35(14-12-34)22-7-4-19(5-8-22)20-15-23-25(27(33)16-20)18-36(29(23)37)28(3-2-10-30)24-17-21(31)6-9-26(24)32/h4-9,15-17,28H,3,11-14,18H2,1H3
InChIKeyCQKVPZHLBIZBGJ-UHFFFAOYSA-N
XLogP5.97
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.44
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-[1-(2,5-difluorophenyl)-4-tri(propan-2-yl)silylbut-3-ynyl]-7-(1-fluoro-2-methylpropan-2-yl)-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid
CID 174052760
4-[6-(2,5-difluorophenyl)-6-[7-fluoro-3-oxo-5-(4-piperidin-4-ylphenyl)-1H-isoindol-2-yl]hexa-1,3-diynyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 168948111
2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]acetamide
CID 166950801
1-[4-(4-fluorophenyl)sulfonylphenyl]-4-methylpiperazine
CID 141044251
4-[4-[2-[1H-benzimidazol-2-yl-(5-fluoro-2-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylic acid
CID 146380981
2-(5-fluoro-2-hydroxyphenyl)-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]-N-(1,3-thiazol-2-yl)acetamide;methane
CID 172872995
4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)pyrimidine
CID 112888108
1-(4-tert-butylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545285
[6-(4-fluorophenyl)-3-pyridinyl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
CID 1485800
2-[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
CID 146381045
(3S)-5-benzyl-7-fluoro-3-[5-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxo-1H-isoindol-2-yl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 153379979
1-(2,5-difluorophenyl)-3-(4-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110548112

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-1-(2,5-difluorophenyl)but-3-ynyl]-4-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-[4-bromo-1-(2,5-difluorophenyl)but-3-ynyl]-4-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one (CID 168948085) is 2-[4-bromo-1-(2,5-difluorophenyl)but-3-ynyl]-4-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-bromo-1-(2,5-difluorophenyl)but-3-ynyl]-4-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[4-bromo-1-(2,5-difluorophenyl)but-3-ynyl]-4-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one is CN1CCN(c2ccc(-c3cc(F)c4c(c3)C(=O)N(C(CC#CBr)c3cc(F)ccc3F)C4)cc2)CC1.
What is the InChIKey of 2-[4-bromo-1-(2,5-difluorophenyl)but-3-ynyl]-4-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one?
The InChIKey is CQKVPZHLBIZBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrF3N3O/c1-34-11-13-35(14-12-34)22-7-4-19(5-8-22)20-15-23-25(27(33)16-20)18-36(29(23)37)28(3-2-10-30)24-17-21(31)6-9-26(24)32/h4-9,15-17,28H,3,11-14,18H2,1H3.
What are the key properties of 2-[4-bromo-1-(2,5-difluorophenyl)but-3-ynyl]-4-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one?
2-[4-bromo-1-(2,5-difluorophenyl)but-3-ynyl]-4-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one has a molecular weight of 568.44 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-1-(2,5-difluorophenyl)but-3-ynyl]-4-fluoro-6-[4-(4-methylpiperazin-1-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 168948085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).