4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylic acid

C26H23F2N5O5 — CID 155194602

About 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylic acid

4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylic acid (PubChem CID 155194602) has the molecular formula C26H23F2N5O5 and a molecular weight of 523.50 g/mol. Its IUPAC name is 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylic acid
• PubChem CID: 155194602
• Molecular Formula: C26H23F2N5O5
• Molecular Weight: 523.50 g/mol
• Exact Mass: 523.17
• IUPAC Name: 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylic acid
• SMILES: O=C1CCC(N2C(=O)c3cccc4c(Cc5cnn(C6CCN(C(=O)O)CC6(F)F)c5)ccc2c34)C(=O)N1
• InChI: InChI=1S/C26H23F2N5O5/c27-26(28)13-31(25(37)38)9-8-20(26)32-12-14(11-29-32)10-15-4-5-18-22-16(15)2-1-3-17(22)24(36)33(18)19-6-7-21(34)30-23(19)35/h1-5,11-12,19-20H,6-10,13H2,(H,37,38)(H,30,34,35)
• InChIKey: KZOFIKXPONDNFE-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 124.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.50
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylic acid?

The IUPAC name of 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylic acid (CID 155194602) is 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylic acid?

The canonical SMILES for 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylic acid is O=C1CCC(N2C(=O)c3cccc4c(Cc5cnn(C6CCN(C(=O)O)CC6(F)F)c5)ccc2c34)C(=O)N1.

What is the InChIKey of 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylic acid?

The InChIKey is KZOFIKXPONDNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O5/c27-26(28)13-31(25(37)38)9-8-20(26)32-12-14(11-29-32)10-15-4-5-18-22-16(15)2-1-3-17(22)24(36)33(18)19-6-7-21(34)30-23(19)35/h1-5,11-12,19-20H,6-10,13H2,(H,37,38)(H,30,34,35).

What are the key properties of 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylic acid?

4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylic acid has a molecular weight of 523.50 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-3,3-difluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 155194602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).