tert-butyl (4S)-5-amino-4-[6-(6-amino-5-cyano-4-methyl-2-pyridinyl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C24H26FN5O4 — CID 165386835

IUPACtert-butyl (4S)-5-amino-4-[6-(6-amino-5-cyano-4-methyl-2-pyridinyl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCc1cc(-c2ccc3c(c2F)CN([C@@H](CCC(=O)OC(C)(C)C)C(N)=O)C3=O)nc(N)c1C#N
InChIInChI=1S/C24H26FN5O4/c1-12-9-17(29-21(27)15(12)10-26)14-6-5-13-16(20(14)25)11-30(23(13)33)18(22(28)32)7-8-19(31)34-24(2,3)4/h5-6,9,18H,7-8,11H2,1-4H3,(H2,27,29)(H2,28,32)/t18-/m0/s1
InChIKeyBFYTYEBGPJFEMR-SFHVURJKSA-N
MW467.50 g/mol
LogP2.58
Rot. Bonds6

About tert-butyl (4S)-5-amino-4-[6-(6-amino-5-cyano-4-methyl-2-pyridinyl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

tert-butyl (4S)-5-amino-4-[6-(6-amino-5-cyano-4-methyl-2-pyridinyl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 165386835) has the molecular formula C24H26FN5O4 and a molecular weight of 467.50 g/mol. Its IUPAC name is tert-butyl (4S)-5-amino-4-[6-(6-amino-5-cyano-4-methyl-2-pyridinyl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-amino-4-[6-(6-amino-5-cyano-4-methyl-2-pyridinyl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID165386835
Molecular FormulaC24H26FN5O4
Molecular Weight467.50 g/mol
Exact Mass467.20
IUPAC Nametert-butyl (4S)-5-amino-4-[6-(6-amino-5-cyano-4-methyl-2-pyridinyl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCc1cc(-c2ccc3c(c2F)CN([C@@H](CCC(=O)OC(C)(C)C)C(N)=O)C3=O)nc(N)c1C#N
InChIInChI=1S/C24H26FN5O4/c1-12-9-17(29-21(27)15(12)10-26)14-6-5-13-16(20(14)25)11-30(23(13)33)18(22(28)32)7-8-19(31)34-24(2,3)4/h5-6,9,18H,7-8,11H2,1-4H3,(H2,27,29)(H2,28,32)/t18-/m0/s1
InChIKeyBFYTYEBGPJFEMR-SFHVURJKSA-N
XLogP2.58
TPSA152.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-amino-4-[6-(6-amino-5-cyano-4-methyl-2-pyridinyl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of tert-butyl (4S)-5-amino-4-[6-(6-amino-5-cyano-4-methyl-2-pyridinyl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 165386835) is tert-butyl (4S)-5-amino-4-[6-(6-amino-5-cyano-4-methyl-2-pyridinyl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-5-amino-4-[6-(6-amino-5-cyano-4-methyl-2-pyridinyl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-5-amino-4-[6-(6-amino-5-cyano-4-methyl-2-pyridinyl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is Cc1cc(-c2ccc3c(c2F)CN([C@@H](CCC(=O)OC(C)(C)C)C(N)=O)C3=O)nc(N)c1C#N.
What is the InChIKey of tert-butyl (4S)-5-amino-4-[6-(6-amino-5-cyano-4-methyl-2-pyridinyl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is BFYTYEBGPJFEMR-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26FN5O4/c1-12-9-17(29-21(27)15(12)10-26)14-6-5-13-16(20(14)25)11-30(23(13)33)18(22(28)32)7-8-19(31)34-24(2,3)4/h5-6,9,18H,7-8,11H2,1-4H3,(H2,27,29)(H2,28,32)/t18-/m0/s1.
What are the key properties of tert-butyl (4S)-5-amino-4-[6-(6-amino-5-cyano-4-methyl-2-pyridinyl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
tert-butyl (4S)-5-amino-4-[6-(6-amino-5-cyano-4-methyl-2-pyridinyl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 467.50 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-amino-4-[6-(6-amino-5-cyano-4-methyl-2-pyridinyl)-7-fluoro-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 165386835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).