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

C42H52F3N3O3Si — CID 174052760

IUPAC4-[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
SMILESCC(C)[Si](C#CCC(c1cc(F)ccc1F)N1Cc2c(cc(-c3ccc(N4CCN(C(=O)O)CC4)cc3)cc2C(C)(C)CF)C1=O)(C(C)C)C(C)C
InChIInChI=1S/C42H52F3N3O3Si/c1-27(2)52(28(3)4,29(5)6)21-9-10-39(35-24-32(44)13-16-38(35)45)48-25-36-34(40(48)49)22-31(23-37(36)42(7,8)26-43)30-11-14-33(15-12-30)46-17-19-47(20-18-46)41(50)51/h11-16,22-24,27-29,39H,10,17-20,25-26H2,1-8H3,(H,50,51)
InChIKeyOMQKSJYSLBKXHP-UHFFFAOYSA-N
MW731.98 g/mol
LogP9.99
Rot. Bonds10

About 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

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 (PubChem CID 174052760) has the molecular formula C42H52F3N3O3Si and a molecular weight of 731.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID174052760
Molecular FormulaC42H52F3N3O3Si
Molecular Weight731.98 g/mol
Exact Mass731.37
IUPAC Name4-[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
SMILESCC(C)[Si](C#CCC(c1cc(F)ccc1F)N1Cc2c(cc(-c3ccc(N4CCN(C(=O)O)CC4)cc3)cc2C(C)(C)CF)C1=O)(C(C)C)C(C)C
InChIInChI=1S/C42H52F3N3O3Si/c1-27(2)52(28(3)4,29(5)6)21-9-10-39(35-24-32(44)13-16-38(35)45)48-25-36-34(40(48)49)22-31(23-37(36)42(7,8)26-43)30-11-14-33(15-12-30)46-17-19-47(20-18-46)41(50)51/h11-16,22-24,27-29,39H,10,17-20,25-26H2,1-8H3,(H,50,51)
InChIKeyOMQKSJYSLBKXHP-UHFFFAOYSA-N
XLogP9.99
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.98
LogP ≤ 59.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
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
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-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[7-fluoro-5-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-pyridinyl]-3-oxo-1H-isoindol-2-yl]acetic acid
CID 156505896
2-[5-fluoro-2-(methoxymethoxy)phenyl]-2-[3-oxo-5-(4-piperazin-1-ylphenyl)-1H-isoindol-2-yl]acetamide
CID 166950801
tert-butyl 4-[4-[7-chloro-2-[1-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-ethoxy-2-oxoethyl]-3-oxo-1H-isoindol-5-yl]phenyl]piperazine-1-carboxylate
CID 156515826
2-(3,5-difluoro-4-methoxyanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 56502976
2-[1-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-4-trimethylsilylbut-3-ynyl]-4-fluoro-3H-isoindol-1-one
CID 168948088
2-[5-[4-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-2-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)acetamide
CID 177118074
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-(2,5-difluorophenyl)sulfanylethanone
CID 9303446
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
2-(4-chlorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 113197527

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[Si](C#CCC(c1cc(F)ccc1F)N1Cc2c(cc(-c3ccc(N4CCN(C(=O)O)CC4)cc3)cc2C(C)(C)CF)C1=O)(C(C)C)C(C)C.
What is the InChIKey of 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?
The InChIKey is OMQKSJYSLBKXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52F3N3O3Si/c1-27(2)52(28(3)4,29(5)6)21-9-10-39(35-24-32(44)13-16-38(35)45)48-25-36-34(40(48)49)22-31(23-37(36)42(7,8)26-43)30-11-14-33(15-12-30)46-17-19-47(20-18-46)41(50)51/h11-16,22-24,27-29,39H,10,17-20,25-26H2,1-8H3,(H,50,51).
What are the key properties of 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?
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 has a molecular weight of 731.98 g/mol, XLogP of 9.99, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174052760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).