tert-butyl (3R)-3-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate

C27H23BrF2N2O4 — CID 158054159

IUPACtert-butyl (3R)-3-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate
SMILESCC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncc(N2C(=O)c3ccccc3C2=O)cc1Br
InChIInChI=1S/C27H23BrF2N2O4/c1-27(2,3)36-23(33)11-16(8-15-9-17(29)12-18(30)10-15)24-22(28)13-19(14-31-24)32-25(34)20-6-4-5-7-21(20)26(32)35/h4-7,9-10,12-14,16H,8,11H2,1-3H3/t16-/m1/s1
InChIKeySTVLXIILMQAZMO-MRXNPFEDSA-N
MW557.39 g/mol
LogP5.98
Rot. Bonds6

About tert-butyl (3R)-3-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate

tert-butyl (3R)-3-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate (PubChem CID 158054159) has the molecular formula C27H23BrF2N2O4 and a molecular weight of 557.39 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate
PubChem CID158054159
Molecular FormulaC27H23BrF2N2O4
Molecular Weight557.39 g/mol
Exact Mass556.08
IUPAC Nametert-butyl (3R)-3-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate
SMILESCC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncc(N2C(=O)c3ccccc3C2=O)cc1Br
InChIInChI=1S/C27H23BrF2N2O4/c1-27(2,3)36-23(33)11-16(8-15-9-17(29)12-18(30)10-15)24-22(28)13-19(14-31-24)32-25(34)20-6-4-5-7-21(20)26(32)35/h4-7,9-10,12-14,16H,8,11H2,1-3H3/t16-/m1/s1
InChIKeySTVLXIILMQAZMO-MRXNPFEDSA-N
XLogP5.98
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.39
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-(5-bromopyrimidin-4-yl)-4-(3,5-difluorophenyl)butanoate
CID 157450073
tert-butyl (3R)-3-[3-(4-chlorophenyl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate
CID 158805263
[6-bromo-2-[(2R)-1-(3,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-3-pyridinyl]boronic acid
CID 158221967
tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroindol-4-yl)-2-pyridinyl]butanoate
CID 159831633
2-[6-[2-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-3-pyridinyl]isoindole-1,3-dione;hydrochloride
CID 90280365
N-[(1S)-1-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 90281393
tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)butanoate
CID 160861427
3-bromo-5-(1,3-dioxoisoindol-2-yl)pyridine-2-carbaldehyde
CID 90281229
tert-butyl N-[(1S)-1-(5-bromo-2-methylsulfonylpyrimidin-4-yl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90290216
tert-butyl N-[2-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90375699
tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90290190
tert-butyl N-[(1S)-1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]carbamate;tert-butyl N-[(1R)-1-[6-bromo-1-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 157189796

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate?
The IUPAC name of tert-butyl (3R)-3-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate (CID 158054159) is tert-butyl (3R)-3-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate.
What is the SMILES notation for tert-butyl (3R)-3-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate?
The canonical SMILES for tert-butyl (3R)-3-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate is CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncc(N2C(=O)c3ccccc3C2=O)cc1Br.
What is the InChIKey of tert-butyl (3R)-3-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate?
The InChIKey is STVLXIILMQAZMO-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H23BrF2N2O4/c1-27(2,3)36-23(33)11-16(8-15-9-17(29)12-18(30)10-15)24-22(28)13-19(14-31-24)32-25(34)20-6-4-5-7-21(20)26(32)35/h4-7,9-10,12-14,16H,8,11H2,1-3H3/t16-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate?
tert-butyl (3R)-3-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate has a molecular weight of 557.39 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate is sourced from PubChem (CID 158054159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).