tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-difluoromethyl]pyrazol-1-yl]piperidine-1-carboxylate

C30H31F2N5O5 — CID 155207691

About tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-difluoromethyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-difluoromethyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 155207691) has the molecular formula C30H31F2N5O5 and a molecular weight of 579.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-difluoromethyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-difluoromethyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 155207691
• Molecular Formula: C30H31F2N5O5
• Molecular Weight: 579.60 g/mol
• Exact Mass: 579.23
• IUPAC Name: tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-difluoromethyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(C(F)(F)c3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1
• InChI: InChI=1S/C30H31F2N5O5/c1-29(2,3)42-28(41)35-13-11-18(12-14-35)36-16-17(15-33-36)30(31,32)21-7-8-22-25-19(21)5-4-6-20(25)27(40)37(22)23-9-10-24(38)34-26(23)39/h4-8,15-16,18,23H,9-14H2,1-3H3,(H,34,38,39)
• InChIKey: XNMDMPDTWAINAU-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 113.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.60
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-difluoromethyl]pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-difluoromethyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 155207691) is tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-difluoromethyl]pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-difluoromethyl]pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-difluoromethyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(C(F)(F)c3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CC1.

What is the InChIKey of tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-difluoromethyl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is XNMDMPDTWAINAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N5O5/c1-29(2,3)42-28(41)35-13-11-18(12-14-35)36-16-17(15-33-36)30(31,32)21-7-8-22-25-19(21)5-4-6-20(25)27(40)37(22)23-9-10-24(38)34-26(23)39/h4-8,15-16,18,23H,9-14H2,1-3H3,(H,34,38,39).

What are the key properties of tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-difluoromethyl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-difluoromethyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 579.60 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]-difluoromethyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155207691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).