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

C26H26FN5O3 — CID 169309980

IUPAC3-[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
SMILESO=C1CCC(N2Cc3c(cc(F)cc3C3CCN(Cc4ccc5cc[nH]c5n4)CC3)C2=O)C(=O)N1
InChIInChI=1S/C26H26FN5O3/c27-17-11-19(21-14-32(26(35)20(21)12-17)22-3-4-23(33)30-25(22)34)15-6-9-31(10-7-15)13-18-2-1-16-5-8-28-24(16)29-18/h1-2,5,8,11-12,15,22H,3-4,6-7,9-10,13-14H2,(H,28,29)(H,30,33,34)
InChIKeyUAENJPMKBZRLSM-UHFFFAOYSA-N
MW475.52 g/mol
LogP2.84
Rot. Bonds4

About 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

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 (PubChem CID 169309980) has the molecular formula C26H26FN5O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID169309980
Molecular FormulaC26H26FN5O3
Molecular Weight475.52 g/mol
Exact Mass475.20
IUPAC Name3-[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
SMILESO=C1CCC(N2Cc3c(cc(F)cc3C3CCN(Cc4ccc5cc[nH]c5n4)CC3)C2=O)C(=O)N1
InChIInChI=1S/C26H26FN5O3/c27-17-11-19(21-14-32(26(35)20(21)12-17)22-3-4-23(33)30-25(22)34)15-6-9-31(10-7-15)13-18-2-1-16-5-8-28-24(16)29-18/h1-2,5,8,11-12,15,22H,3-4,6-7,9-10,13-14H2,(H,28,29)(H,30,33,34)
InChIKeyUAENJPMKBZRLSM-UHFFFAOYSA-N
XLogP2.84
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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-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
3-[5-fluoro-7-[1-(isoquinolin-8-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310866
3-(7-cyclopentyl-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146547459
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-[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
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-[7-[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310409

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCC(N2Cc3c(cc(F)cc3C3CCN(Cc4ccc5cc[nH]c5n4)CC3)C2=O)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is UAENJPMKBZRLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3/c27-17-11-19(21-14-32(26(35)20(21)12-17)22-3-4-23(33)30-25(22)34)15-6-9-31(10-7-15)13-18-2-1-16-5-8-28-24(16)29-18/h1-2,5,8,11-12,15,22H,3-4,6-7,9-10,13-14H2,(H,28,29)(H,30,33,34).
What are the key properties of 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?
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 has a molecular weight of 475.52 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169309980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).