3-[6-[difluoro-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

C30H29F2N5O4 — CID 155208073

About 3-[6-[difluoro-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

3-[6-[difluoro-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 155208073) has the molecular formula C30H29F2N5O4 and a molecular weight of 561.59 g/mol. Its IUPAC name is 3-[6-[difluoro-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[difluoro-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• PubChem CID: 155208073
• Molecular Formula: C30H29F2N5O4
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.22
• IUPAC Name: 3-[6-[difluoro-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• SMILES: CC1(C(=O)N2CCC(n3cc(C(F)(F)c4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)CC2)CC1
• InChI: InChI=1S/C30H29F2N5O4/c1-29(11-12-29)28(41)35-13-9-18(10-14-35)36-16-17(15-33-36)30(31,32)21-5-6-22-25-19(21)3-2-4-20(25)27(40)37(22)23-7-8-24(38)34-26(23)39/h2-6,15-16,18,23H,7-14H2,1H3,(H,34,38,39)
• InChIKey: XGGGTDGJNDKHBS-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 104.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
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 3-[6-[difluoro-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[difluoro-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 155208073) is 3-[6-[difluoro-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[difluoro-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[difluoro-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is CC1(C(=O)N2CCC(n3cc(C(F)(F)c4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)CC2)CC1.

What is the InChIKey of 3-[6-[difluoro-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The InChIKey is XGGGTDGJNDKHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N5O4/c1-29(11-12-29)28(41)35-13-9-18(10-14-35)36-16-17(15-33-36)30(31,32)21-5-6-22-25-19(21)3-2-4-20(25)27(40)37(22)23-7-8-24(38)34-26(23)39/h2-6,15-16,18,23H,7-14H2,1H3,(H,34,38,39).

What are the key properties of 3-[6-[difluoro-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

3-[6-[difluoro-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 561.59 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[difluoro-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155208073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).