3-[5-fluoro-3-oxo-7-[1-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C25H25FN6O3 — CID 169311449

IUPAC3-[5-fluoro-3-oxo-7-[1-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(cc(F)cc3C3CCN(Cc4c[nH]c5nccnc45)CC3)C2=O)C(=O)N1
InChIInChI=1S/C25H25FN6O3/c26-16-9-17(19-13-32(25(35)18(19)10-16)20-1-2-21(33)30-24(20)34)14-3-7-31(8-4-14)12-15-11-29-23-22(15)27-5-6-28-23/h5-6,9-11,14,20H,1-4,7-8,12-13H2,(H,28,29)(H,30,33,34)
InChIKeyVKITWGZWQWVJIM-UHFFFAOYSA-N
MW476.51 g/mol
LogP2.24
Rot. Bonds4

About 3-[5-fluoro-3-oxo-7-[1-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-3-oxo-7-[1-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169311449) has the molecular formula C25H25FN6O3 and a molecular weight of 476.51 g/mol. Its IUPAC name is 3-[5-fluoro-3-oxo-7-[1-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-fluoro-3-oxo-7-[1-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169311449
Molecular FormulaC25H25FN6O3
Molecular Weight476.51 g/mol
Exact Mass476.20
IUPAC Name3-[5-fluoro-3-oxo-7-[1-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(cc(F)cc3C3CCN(Cc4c[nH]c5nccnc45)CC3)C2=O)C(=O)N1
InChIInChI=1S/C25H25FN6O3/c26-16-9-17(19-13-32(25(35)18(19)10-16)20-1-2-21(33)30-24(20)34)14-3-7-31(8-4-14)12-15-11-29-23-22(15)27-5-6-28-23/h5-6,9-11,14,20H,1-4,7-8,12-13H2,(H,28,29)(H,30,33,34)
InChIKeyVKITWGZWQWVJIM-UHFFFAOYSA-N
XLogP2.24
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[5-fluoro-3-oxo-7-[1-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[5-fluoro-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310335
3-[5-fluoro-7-[1-(isoquinolin-8-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310866
3-[5-fluoro-7-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310307
3-[5-fluoro-3-oxo-7-[1-[(2-pyridin-2-yloxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309851
3-[5-fluoro-3-oxo-7-[1-(1H-pyrrolo[2,3-b]pyridin-6-ylmethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309980
2-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]methyl]-4-fluorobenzonitrile
CID 169310560
3-[5-fluoro-7-[1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310158
3-(7-cyclopentyl-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146547459
3-[5-fluoro-3-oxo-7-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309753
3-[5-fluoro-3-oxo-7-[1-(2-phenylethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311616
3-[5-fluoro-7-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310809
3-[5-fluoro-7-[1-(imidazo[1,2-a]pyridin-3-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310956

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-3-oxo-7-[1-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-fluoro-3-oxo-7-[1-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169311449) is 3-[5-fluoro-3-oxo-7-[1-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-fluoro-3-oxo-7-[1-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-fluoro-3-oxo-7-[1-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(cc(F)cc3C3CCN(Cc4c[nH]c5nccnc45)CC3)C2=O)C(=O)N1.
What is the InChIKey of 3-[5-fluoro-3-oxo-7-[1-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VKITWGZWQWVJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O3/c26-16-9-17(19-13-32(25(35)18(19)10-16)20-1-2-21(33)30-24(20)34)14-3-7-31(8-4-14)12-15-11-29-23-22(15)27-5-6-28-23/h5-6,9-11,14,20H,1-4,7-8,12-13H2,(H,28,29)(H,30,33,34).
What are the key properties of 3-[5-fluoro-3-oxo-7-[1-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-fluoro-3-oxo-7-[1-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 476.51 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-3-oxo-7-[1-(5H-pyrrolo[2,3-b]pyrazin-7-ylmethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169311449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).