3-[7-[[2-fluoro-4-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]phenyl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C29H31FN6O4 — CID 174351236

IUPAC3-[7-[[2-fluoro-4-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]phenyl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCc4ccc(CN5CCC(n6cccn6)CC5)cc4F)c3C2O)C(=O)N1
InChIInChI=1S/C29H31FN6O4/c30-22-15-18(17-34-13-9-20(10-14-34)35-12-2-11-32-35)5-6-19(22)16-31-23-4-1-3-21-26(23)29(40)36(28(21)39)24-7-8-25(37)33-27(24)38/h1-6,11-12,15,20,24,29,31,40H,7-10,13-14,16-17H2,(H,33,37,38)
InChIKeyBRAXMXLKOZZNRR-UHFFFAOYSA-N
MW546.60 g/mol
LogP2.72
Rot. Bonds7

About 3-[7-[[2-fluoro-4-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]phenyl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[2-fluoro-4-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]phenyl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 174351236) has the molecular formula C29H31FN6O4 and a molecular weight of 546.60 g/mol. Its IUPAC name is 3-[7-[[2-fluoro-4-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]phenyl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[2-fluoro-4-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]phenyl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID174351236
Molecular FormulaC29H31FN6O4
Molecular Weight546.60 g/mol
Exact Mass546.24
IUPAC Name3-[7-[[2-fluoro-4-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]phenyl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCc4ccc(CN5CCC(n6cccn6)CC5)cc4F)c3C2O)C(=O)N1
InChIInChI=1S/C29H31FN6O4/c30-22-15-18(17-34-13-9-20(10-14-34)35-12-2-11-32-35)5-6-19(22)16-31-23-4-1-3-21-26(23)29(40)36(28(21)39)24-7-8-25(37)33-27(24)38/h1-6,11-12,15,20,24,29,31,40H,7-10,13-14,16-17H2,(H,33,37,38)
InChIKeyBRAXMXLKOZZNRR-UHFFFAOYSA-N
XLogP2.72
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.60
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[7-[[2-fluoro-4-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]phenyl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[2-fluoro-4-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]phenyl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 174351236) is 3-[7-[[2-fluoro-4-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]phenyl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[2-fluoro-4-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]phenyl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[2-fluoro-4-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]phenyl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2C(=O)c3cccc(NCc4ccc(CN5CCC(n6cccn6)CC5)cc4F)c3C2O)C(=O)N1.
What is the InChIKey of 3-[7-[[2-fluoro-4-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]phenyl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is BRAXMXLKOZZNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O4/c30-22-15-18(17-34-13-9-20(10-14-34)35-12-2-11-32-35)5-6-19(22)16-31-23-4-1-3-21-26(23)29(40)36(28(21)39)24-7-8-25(37)33-27(24)38/h1-6,11-12,15,20,24,29,31,40H,7-10,13-14,16-17H2,(H,33,37,38).
What are the key properties of 3-[7-[[2-fluoro-4-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]phenyl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[2-fluoro-4-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]phenyl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 546.60 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[2-fluoro-4-[(4-pyrazol-1-ylpiperidin-1-yl)methyl]phenyl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 174351236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).