3-[[6-fluoro-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-2-pyridinyl]-methylamino]piperidine-2,6-dione

C21H31FN6O2 — CID 172510158

IUPAC3-[[6-fluoro-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-2-pyridinyl]-methylamino]piperidine-2,6-dione
SMILESCN(c1ccc(N2CCN(CC3CCNCC3)CC2)c(F)n1)C1CCC(=O)NC1=O
InChIInChI=1S/C21H31FN6O2/c1-26(17-3-5-19(29)25-21(17)30)18-4-2-16(20(22)24-18)28-12-10-27(11-13-28)14-15-6-8-23-9-7-15/h2,4,15,17,23H,3,5-14H2,1H3,(H,25,29,30)
InChIKeyVDMKNWVBDGJGRS-UHFFFAOYSA-N
MW418.52 g/mol
LogP0.58
Rot. Bonds5

About 3-[[6-fluoro-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-2-pyridinyl]-methylamino]piperidine-2,6-dione

3-[[6-fluoro-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-2-pyridinyl]-methylamino]piperidine-2,6-dione (PubChem CID 172510158) has the molecular formula C21H31FN6O2 and a molecular weight of 418.52 g/mol. Its IUPAC name is 3-[[6-fluoro-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-2-pyridinyl]-methylamino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[[6-fluoro-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-2-pyridinyl]-methylamino]piperidine-2,6-dione
PubChem CID172510158
Molecular FormulaC21H31FN6O2
Molecular Weight418.52 g/mol
Exact Mass418.25
IUPAC Name3-[[6-fluoro-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-2-pyridinyl]-methylamino]piperidine-2,6-dione
SMILESCN(c1ccc(N2CCN(CC3CCNCC3)CC2)c(F)n1)C1CCC(=O)NC1=O
InChIInChI=1S/C21H31FN6O2/c1-26(17-3-5-19(29)25-21(17)30)18-4-2-16(20(22)24-18)28-12-10-27(11-13-28)14-15-6-8-23-9-7-15/h2,4,15,17,23H,3,5-14H2,1H3,(H,25,29,30)
InChIKeyVDMKNWVBDGJGRS-UHFFFAOYSA-N
XLogP0.58
TPSA80.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-fluoro-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-2-pyridinyl]-methylamino]piperidine-2,6-dione?
The IUPAC name of 3-[[6-fluoro-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-2-pyridinyl]-methylamino]piperidine-2,6-dione (CID 172510158) is 3-[[6-fluoro-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-2-pyridinyl]-methylamino]piperidine-2,6-dione.
What is the SMILES notation for 3-[[6-fluoro-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-2-pyridinyl]-methylamino]piperidine-2,6-dione?
The canonical SMILES for 3-[[6-fluoro-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-2-pyridinyl]-methylamino]piperidine-2,6-dione is CN(c1ccc(N2CCN(CC3CCNCC3)CC2)c(F)n1)C1CCC(=O)NC1=O.
What is the InChIKey of 3-[[6-fluoro-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-2-pyridinyl]-methylamino]piperidine-2,6-dione?
The InChIKey is VDMKNWVBDGJGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN6O2/c1-26(17-3-5-19(29)25-21(17)30)18-4-2-16(20(22)24-18)28-12-10-27(11-13-28)14-15-6-8-23-9-7-15/h2,4,15,17,23H,3,5-14H2,1H3,(H,25,29,30).
What are the key properties of 3-[[6-fluoro-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-2-pyridinyl]-methylamino]piperidine-2,6-dione?
3-[[6-fluoro-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-2-pyridinyl]-methylamino]piperidine-2,6-dione has a molecular weight of 418.52 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-fluoro-5-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-2-pyridinyl]-methylamino]piperidine-2,6-dione is sourced from PubChem (CID 172510158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).