4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]pyridine-2-carboxamide

C31H30FN7O5 — CID 146195570

About 4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]pyridine-2-carboxamide

4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 146195570) has the molecular formula C31H30FN7O5 and a molecular weight of 599.62 g/mol. Its IUPAC name is 4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]pyridine-2-carboxamide
• PubChem CID: 146195570
• Molecular Formula: C31H30FN7O5
• Molecular Weight: 599.62 g/mol
• Exact Mass: 599.23
• IUPAC Name: 4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]pyridine-2-carboxamide
• SMILES: NC(=O)c1cc(N2CCN(Cc3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c(F)c3)CC2)ccn1
• InChI: InChI=1S/C31H30FN7O5/c32-22-14-18(17-37-10-12-38(13-11-37)20-8-9-34-24(15-20)28(33)41)4-5-19(22)16-35-23-3-1-2-21-27(23)31(44)39(30(21)43)25-6-7-26(40)36-29(25)42/h1-5,8-9,14-15,25,35H,6-7,10-13,16-17H2,(H2,33,41)(H,36,40,42)
• InChIKey: QNRSESTZMHXMKU-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 158.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.62
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]pyridine-2-carboxamide?

The IUPAC name of 4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]pyridine-2-carboxamide (CID 146195570) is 4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]pyridine-2-carboxamide.

What is the SMILES notation for 4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]pyridine-2-carboxamide?

The canonical SMILES for 4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]pyridine-2-carboxamide is NC(=O)c1cc(N2CCN(Cc3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c(F)c3)CC2)ccn1.

What is the InChIKey of 4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]pyridine-2-carboxamide?

The InChIKey is QNRSESTZMHXMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7O5/c32-22-14-18(17-37-10-12-38(13-11-37)20-8-9-34-24(15-20)28(33)41)4-5-19(22)16-35-23-3-1-2-21-27(23)31(44)39(30(21)43)25-6-7-26(40)36-29(25)42/h1-5,8-9,14-15,25,35H,6-7,10-13,16-17H2,(H2,33,41)(H,36,40,42).

What are the key properties of 4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]pyridine-2-carboxamide?

4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 599.62 g/mol, XLogP of 1.66, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 146195570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).