3-[6-[[1-[1-[1-(difluoromethyl)cyclopropanecarbonyl]-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

C31H31F2N5O4 — CID 155207684

About 3-[6-[[1-[1-[1-(difluoromethyl)cyclopropanecarbonyl]-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

3-[6-[[1-[1-[1-(difluoromethyl)cyclopropanecarbonyl]-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 155207684) has the molecular formula C31H31F2N5O4 and a molecular weight of 575.62 g/mol. Its IUPAC name is 3-[6-[[1-[1-[1-(difluoromethyl)cyclopropanecarbonyl]-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[1-[1-[1-(difluoromethyl)cyclopropanecarbonyl]-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
• PubChem CID: 155207684
• Molecular Formula: C31H31F2N5O4
• Molecular Weight: 575.62 g/mol
• Exact Mass: 575.23
• IUPAC Name: 3-[6-[[1-[1-[1-(difluoromethyl)cyclopropanecarbonyl]-4-methylpiperidin-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(C(=O)C2(C(F)F)CC2)CC1
• InChI: InChI=1S/C31H31F2N5O4/c1-30(11-13-36(14-12-30)29(42)31(9-10-31)28(32)33)37-17-18(16-34-37)15-19-5-6-22-25-20(19)3-2-4-21(25)27(41)38(22)23-7-8-24(39)35-26(23)40/h2-6,16-17,23,28H,7-15H2,1H3,(H,35,39,40)
• InChIKey: DLJRBIFIYDZWBK-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 104.61 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	575.62
LogP ≤ 5	3.78
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-[1-[1-(difluoromethyl)cyclopropanecarbonyl]-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[1-[1-[1-(difluoromethyl)cyclopropanecarbonyl]-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 155207684) is 3-[6-[[1-[1-[1-(difluoromethyl)cyclopropanecarbonyl]-4-methylpiperidin-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-[1-[1-(difluoromethyl)cyclopropanecarbonyl]-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[1-[1-[1-(difluoromethyl)cyclopropanecarbonyl]-4-methylpiperidin-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(C(=O)C2(C(F)F)CC2)CC1.

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

The InChIKey is DLJRBIFIYDZWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N5O4/c1-30(11-13-36(14-12-30)29(42)31(9-10-31)28(32)33)37-17-18(16-34-37)15-19-5-6-22-25-20(19)3-2-4-21(25)27(41)38(22)23-7-8-24(39)35-26(23)40/h2-6,16-17,23,28H,7-15H2,1H3,(H,35,39,40).

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

3-[6-[[1-[1-[1-(difluoromethyl)cyclopropanecarbonyl]-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 575.62 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[1-[1-[1-(difluoromethyl)cyclopropanecarbonyl]-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155207684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).