2-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]pyridine-4-carbonitrile

C25H24FN5O3 — CID 169311516

IUPAC2-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(CN2CCC(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)c1
InChIInChI=1S/C25H24FN5O3/c26-21-11-20-17(13-31(25(20)34)22-1-2-23(32)29-24(22)33)10-19(21)16-4-7-30(8-5-16)14-18-9-15(12-27)3-6-28-18/h3,6,9-11,16,22H,1-2,4-5,7-8,13-14H2,(H,29,32,33)
InChIKeyLWNAKWZPZZNETM-UHFFFAOYSA-N
MW461.50 g/mol
LogP2.23
Rot. Bonds4

About 2-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]pyridine-4-carbonitrile

2-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]pyridine-4-carbonitrile (PubChem CID 169311516) has the molecular formula C25H24FN5O3 and a molecular weight of 461.50 g/mol. Its IUPAC name is 2-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]pyridine-4-carbonitrile
PubChem CID169311516
Molecular FormulaC25H24FN5O3
Molecular Weight461.50 g/mol
Exact Mass461.19
IUPAC Name2-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(CN2CCC(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)c1
InChIInChI=1S/C25H24FN5O3/c26-21-11-20-17(13-31(25(20)34)22-1-2-23(32)29-24(22)33)10-19(21)16-4-7-30(8-5-16)14-18-9-15(12-27)3-6-28-18/h3,6,9-11,16,22H,1-2,4-5,7-8,13-14H2,(H,29,32,33)
InChIKeyLWNAKWZPZZNETM-UHFFFAOYSA-N
XLogP2.23
TPSA106.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[1-[(2-amino-3-pyridinyl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310193
3-[6-[1-[(4-cyclopropylphenyl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311425
3-[6-[1-[[4-[(dimethylamino)methyl]phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311538
3-[6-[1-[(2-chlorothiophen-3-yl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309755
3-[5-fluoro-3-oxo-6-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311627
3-[5-fluoro-6-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309648
3-[6-[1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311307
3-[5-fluoro-3-oxo-6-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310547
3-[5-fluoro-6-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310630
3-[6-[1-(cyclobutylmethyl)piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310246
3-[5-fluoro-3-oxo-6-[1-(1H-pyrrolo[2,3-c]pyridin-3-ylmethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310028
3-[5-fluoro-6-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310948

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]pyridine-4-carbonitrile (CID 169311516) is 2-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]pyridine-4-carbonitrile is N#Cc1ccnc(CN2CCC(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4)CC2)c1.
What is the InChIKey of 2-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]pyridine-4-carbonitrile?
The InChIKey is LWNAKWZPZZNETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O3/c26-21-11-20-17(13-31(25(20)34)22-1-2-23(32)29-24(22)33)10-19(21)16-4-7-30(8-5-16)14-18-9-15(12-27)3-6-28-18/h3,6,9-11,16,22H,1-2,4-5,7-8,13-14H2,(H,29,32,33).
What are the key properties of 2-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]pyridine-4-carbonitrile?
2-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]pyridine-4-carbonitrile has a molecular weight of 461.50 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]pyridine-4-carbonitrile is sourced from PubChem (CID 169311516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).