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

C32H27FN6O3 — CID 155208104

IUPAC4-[3-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCCC(n3cc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)C2)c(F)c1
InChIInChI=1S/C32H27FN6O3/c33-25-14-19(15-34)6-8-26(25)37-12-2-3-22(18-37)38-17-20(16-35-38)13-21-7-9-27-30-23(21)4-1-5-24(30)32(42)39(27)28-10-11-29(40)36-31(28)41/h1,4-9,14,16-17,22,28H,2-3,10-13,18H2,(H,36,40,41)
InChIKeyBCCOVPGYOKUWGV-UHFFFAOYSA-N
MW562.61 g/mol
LogP4.24
Rot. Bonds5

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

4-[3-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzonitrile (PubChem CID 155208104) has the molecular formula C32H27FN6O3 and a molecular weight of 562.61 g/mol. Its IUPAC name is 4-[3-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzonitrile
PubChem CID155208104
Molecular FormulaC32H27FN6O3
Molecular Weight562.61 g/mol
Exact Mass562.21
IUPAC Name4-[3-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCCC(n3cc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)C2)c(F)c1
InChIInChI=1S/C32H27FN6O3/c33-25-14-19(15-34)6-8-26(25)37-12-2-3-22(18-37)38-17-20(16-35-38)13-21-7-9-27-30-23(21)4-1-5-24(30)32(42)39(27)28-10-11-29(40)36-31(28)41/h1,4-9,14,16-17,22,28H,2-3,10-13,18H2,(H,36,40,41)
InChIKeyBCCOVPGYOKUWGV-UHFFFAOYSA-N
XLogP4.24
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.61
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[3-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[3-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzonitrile (CID 155208104) is 4-[3-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[3-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[3-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzonitrile is N#Cc1ccc(N2CCCC(n3cc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)C2)c(F)c1.
What is the InChIKey of 4-[3-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzonitrile?
The InChIKey is BCCOVPGYOKUWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN6O3/c33-25-14-19(15-34)6-8-26(25)37-12-2-3-22(18-37)38-17-20(16-35-38)13-21-7-9-27-30-23(21)4-1-5-24(30)32(42)39(27)28-10-11-29(40)36-31(28)41/h1,4-9,14,16-17,22,28H,2-3,10-13,18H2,(H,36,40,41).
What are the key properties of 4-[3-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzonitrile?
4-[3-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzonitrile has a molecular weight of 562.61 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 155208104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).