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

C31H32F3N5O3 — CID 155194964

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

3-[6-[[1-[4-methyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 155194964) has the molecular formula C31H32F3N5O3 and a molecular weight of 579.62 g/mol. Its IUPAC name is 3-[6-[[1-[4-methyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[1-[4-methyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• PubChem CID: 155194964
• Molecular Formula: C31H32F3N5O3
• Molecular Weight: 579.62 g/mol
• Exact Mass: 579.25
• IUPAC Name: 3-[6-[[1-[4-methyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• SMILES: CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CCN(CC2(C(F)(F)F)CC2)CC1
• InChI: InChI=1S/C31H32F3N5O3/c1-29(11-13-37(14-12-29)18-30(9-10-30)31(32,33)34)38-17-19(16-35-38)15-20-5-6-23-26-21(20)3-2-4-22(26)28(42)39(23)24-7-8-25(40)36-27(24)41/h2-6,16-17,24H,7-15,18H2,1H3,(H,36,40,41)
• InChIKey: KUMRKHODXZFFFG-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.62
LogP ≤ 5	4.55
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-[[1-[4-methyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[1-[4-methyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 155194964) is 3-[6-[[1-[4-methyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]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-[[1-[4-methyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[1-[4-methyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is CC1(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4C3CCC(=O)NC3=O)cn2)CCN(CC2(C(F)(F)F)CC2)CC1.

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

The InChIKey is KUMRKHODXZFFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O3/c1-29(11-13-37(14-12-29)18-30(9-10-30)31(32,33)34)38-17-19(16-35-38)15-20-5-6-23-26-21(20)3-2-4-22(26)28(42)39(23)24-7-8-25(40)36-27(24)41/h2-6,16-17,24H,7-15,18H2,1H3,(H,36,40,41).

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

3-[6-[[1-[4-methyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 579.62 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[1-[4-methyl-1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155194964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).