4-[4-[[1-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-4-yl]methyl]piperazin-1-yl]-3-fluorobenzonitrile

C32H28FN7O3 — CID 155207895

About 4-[4-[[1-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-4-yl]methyl]piperazin-1-yl]-3-fluorobenzonitrile

4-[4-[[1-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-4-yl]methyl]piperazin-1-yl]-3-fluorobenzonitrile (PubChem CID 155207895) has the molecular formula C32H28FN7O3 and a molecular weight of 577.62 g/mol. Its IUPAC name is 4-[4-[[1-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-4-yl]methyl]piperazin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[[1-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-4-yl]methyl]piperazin-1-yl]-3-fluorobenzonitrile
• PubChem CID: 155207895
• Molecular Formula: C32H28FN7O3
• Molecular Weight: 577.62 g/mol
• Exact Mass: 577.22
• IUPAC Name: 4-[4-[[1-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-4-yl]methyl]piperazin-1-yl]-3-fluorobenzonitrile
• SMILES: N#Cc1ccc(N2CCN(Cc3cnn(Cc4ccc5c6c(cccc46)C(=O)N5[C@H]4CCC(=O)NC4=O)c3)CC2)c(F)c1
• InChI: InChI=1S/C32H28FN7O3/c33-25-14-20(15-34)4-6-26(25)38-12-10-37(11-13-38)17-21-16-35-39(18-21)19-22-5-7-27-30-23(22)2-1-3-24(30)32(43)40(27)28-8-9-29(41)36-31(28)42/h1-7,14,16,18,28H,8-13,17,19H2,(H,36,41,42)/t28-/m0/s1
• InChIKey: FMCDKQWVHYODBH-NDEPHWFRSA-N
• XLogP: 3.18
• TPSA: 114.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.62
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[1-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-4-yl]methyl]piperazin-1-yl]-3-fluorobenzonitrile (CID 155207895) is 4-[4-[[1-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-4-yl]methyl]piperazin-1-yl]-3-fluorobenzonitrile.

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

The canonical SMILES for 4-[4-[[1-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-4-yl]methyl]piperazin-1-yl]-3-fluorobenzonitrile is N#Cc1ccc(N2CCN(Cc3cnn(Cc4ccc5c6c(cccc46)C(=O)N5[C@H]4CCC(=O)NC4=O)c3)CC2)c(F)c1.

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

The InChIKey is FMCDKQWVHYODBH-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H28FN7O3/c33-25-14-20(15-34)4-6-26(25)38-12-10-37(11-13-38)17-21-16-35-39(18-21)19-22-5-7-27-30-23(22)2-1-3-24(30)32(43)40(27)28-8-9-29(41)36-31(28)42/h1-7,14,16,18,28H,8-13,17,19H2,(H,36,41,42)/t28-/m0/s1.

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

4-[4-[[1-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-4-yl]methyl]piperazin-1-yl]-3-fluorobenzonitrile has a molecular weight of 577.62 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[1-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-4-yl]methyl]piperazin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 155207895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).