4-[[1-[5-(2,6-dioxopiperidine-3-carboximidoyl)-3-fluoro-4-(methylamino)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carbaldehyde

C24H33FN6O3 — CID 178161560

About 4-[[1-[5-(2,6-dioxopiperidine-3-carboximidoyl)-3-fluoro-4-(methylamino)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carbaldehyde

4-[[1-[5-(2,6-dioxopiperidine-3-carboximidoyl)-3-fluoro-4-(methylamino)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carbaldehyde (PubChem CID 178161560) has the molecular formula C24H33FN6O3 and a molecular weight of 472.57 g/mol. Its IUPAC name is 4-[[1-[5-(2,6-dioxopiperidine-3-carboximidoyl)-3-fluoro-4-(methylamino)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[[1-[5-(2,6-dioxopiperidine-3-carboximidoyl)-3-fluoro-4-(methylamino)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carbaldehyde
• PubChem CID: 178161560
• Molecular Formula: C24H33FN6O3
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.26
• IUPAC Name: 4-[[1-[5-(2,6-dioxopiperidine-3-carboximidoyl)-3-fluoro-4-(methylamino)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carbaldehyde
• SMILES: [H]/N=C(/c1cnc(N2CCC(CC3CCN(C=O)CC3)CC2)c(F)c1NC)C1CCC(=O)NC1=O
• InChI: InChI=1S/C24H33FN6O3/c1-27-22-18(21(26)17-2-3-19(33)29-24(17)34)13-28-23(20(22)25)31-10-6-16(7-11-31)12-15-4-8-30(14-32)9-5-15/h13-17,26H,2-12H2,1H3,(H,27,28)(H,29,33,34)/b26-21+
• InChIKey: QZJKYWGXUOIVMI-YYADALCUSA-N
• XLogP: 2.16
• TPSA: 118.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[5-(2,6-dioxopiperidine-3-carboximidoyl)-3-fluoro-4-(methylamino)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carbaldehyde?

The IUPAC name of 4-[[1-[5-(2,6-dioxopiperidine-3-carboximidoyl)-3-fluoro-4-(methylamino)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carbaldehyde (CID 178161560) is 4-[[1-[5-(2,6-dioxopiperidine-3-carboximidoyl)-3-fluoro-4-(methylamino)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carbaldehyde.

What is the SMILES notation for 4-[[1-[5-(2,6-dioxopiperidine-3-carboximidoyl)-3-fluoro-4-(methylamino)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carbaldehyde?

The canonical SMILES for 4-[[1-[5-(2,6-dioxopiperidine-3-carboximidoyl)-3-fluoro-4-(methylamino)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carbaldehyde is [H]/N=C(/c1cnc(N2CCC(CC3CCN(C=O)CC3)CC2)c(F)c1NC)C1CCC(=O)NC1=O.

What is the InChIKey of 4-[[1-[5-(2,6-dioxopiperidine-3-carboximidoyl)-3-fluoro-4-(methylamino)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carbaldehyde?

The InChIKey is QZJKYWGXUOIVMI-YYADALCUSA-N. The full InChI is InChI=1S/C24H33FN6O3/c1-27-22-18(21(26)17-2-3-19(33)29-24(17)34)13-28-23(20(22)25)31-10-6-16(7-11-31)12-15-4-8-30(14-32)9-5-15/h13-17,26H,2-12H2,1H3,(H,27,28)(H,29,33,34)/b26-21+.

What are the key properties of 4-[[1-[5-(2,6-dioxopiperidine-3-carboximidoyl)-3-fluoro-4-(methylamino)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carbaldehyde?

4-[[1-[5-(2,6-dioxopiperidine-3-carboximidoyl)-3-fluoro-4-(methylamino)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carbaldehyde has a molecular weight of 472.57 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[5-(2,6-dioxopiperidine-3-carboximidoyl)-3-fluoro-4-(methylamino)-2-pyridinyl]piperidin-4-yl]methyl]piperidine-1-carbaldehyde is sourced from PubChem (CID 178161560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).