3-[(1S)-6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H18F2N4O3 — CID 165386825

IUPAC3-[(1S)-6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1cc(-c2ccc3c(c2F)[C@H](C)N(C2CCC(=O)NC2=O)C3=O)nc(N)c1F
InChIInChI=1S/C20H18F2N4O3/c1-8-7-12(24-18(23)16(8)21)10-3-4-11-15(17(10)22)9(2)26(20(11)29)13-5-6-14(27)25-19(13)28/h3-4,7,9,13H,5-6H2,1-2H3,(H2,23,24)(H,25,27,28)/t9-,13?/m0/s1
InChIKeyIFNSLMZTHYDYOM-LLTODGECSA-N
MW400.39 g/mol
LogP2.24
Rot. Bonds2

About 3-[(1S)-6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[(1S)-6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 165386825) has the molecular formula C20H18F2N4O3 and a molecular weight of 400.39 g/mol. Its IUPAC name is 3-[(1S)-6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(1S)-6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID165386825
Molecular FormulaC20H18F2N4O3
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name3-[(1S)-6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1cc(-c2ccc3c(c2F)[C@H](C)N(C2CCC(=O)NC2=O)C3=O)nc(N)c1F
InChIInChI=1S/C20H18F2N4O3/c1-8-7-12(24-18(23)16(8)21)10-3-4-11-15(17(10)22)9(2)26(20(11)29)13-5-6-14(27)25-19(13)28/h3-4,7,9,13H,5-6H2,1-2H3,(H2,23,24)(H,25,27,28)/t9-,13?/m0/s1
InChIKeyIFNSLMZTHYDYOM-LLTODGECSA-N
XLogP2.24
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[(1S)-6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 165386825) is 3-[(1S)-6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[(1S)-6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[(1S)-6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cc(-c2ccc3c(c2F)[C@H](C)N(C2CCC(=O)NC2=O)C3=O)nc(N)c1F.
What is the InChIKey of 3-[(1S)-6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is IFNSLMZTHYDYOM-LLTODGECSA-N. The full InChI is InChI=1S/C20H18F2N4O3/c1-8-7-12(24-18(23)16(8)21)10-3-4-11-15(17(10)22)9(2)26(20(11)29)13-5-6-14(27)25-19(13)28/h3-4,7,9,13H,5-6H2,1-2H3,(H2,23,24)(H,25,27,28)/t9-,13?/m0/s1.
What are the key properties of 3-[(1S)-6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[(1S)-6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 400.39 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-6-(6-amino-5-fluoro-4-methyl-2-pyridinyl)-7-fluoro-1-methyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 165386825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).