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

C31H25FN6O4 — CID 155207800

IUPAC4-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]oxypyrazol-1-yl]piperidin-1-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCCC(n3cc(Oc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)C2)c(F)c1
InChIInChI=1S/C31H25FN6O4/c32-23-13-18(14-33)6-7-24(23)36-12-2-3-19(16-36)37-17-20(15-34-37)42-27-10-8-25-29-21(27)4-1-5-22(29)31(41)38(25)26-9-11-28(39)35-30(26)40/h1,4-8,10,13,15,17,19,26H,2-3,9,11-12,16H2,(H,35,39,40)
InChIKeyCLMMDYTVTYZEFX-UHFFFAOYSA-N
MW564.58 g/mol
LogP4.45
Rot. Bonds5

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

4-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]oxypyrazol-1-yl]piperidin-1-yl]-3-fluorobenzonitrile (PubChem CID 155207800) has the molecular formula C31H25FN6O4 and a molecular weight of 564.58 g/mol. Its IUPAC name is 4-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]oxypyrazol-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]oxypyrazol-1-yl]piperidin-1-yl]-3-fluorobenzonitrile
PubChem CID155207800
Molecular FormulaC31H25FN6O4
Molecular Weight564.58 g/mol
Exact Mass564.19
IUPAC Name4-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]oxypyrazol-1-yl]piperidin-1-yl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(N2CCCC(n3cc(Oc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)C2)c(F)c1
InChIInChI=1S/C31H25FN6O4/c32-23-13-18(14-33)6-7-24(23)36-12-2-3-19(16-36)37-17-20(15-34-37)42-27-10-8-25-29-21(27)4-1-5-22(29)31(41)38(25)26-9-11-28(39)35-30(26)40/h1,4-8,10,13,15,17,19,26H,2-3,9,11-12,16H2,(H,35,39,40)
InChIKeyCLMMDYTVTYZEFX-UHFFFAOYSA-N
XLogP4.45
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.58
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]oxypyrazol-1-yl]piperidin-1-yl]-3-fluorobenzonitrile with MolForge

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Related Compounds

4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]methyl]piperidin-1-yl]-3-fluorobenzonitrile
CID 155194591
4-[4-[[1-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-3-yl]methyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 155194954
4-[4-[1-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]cyclopropyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 155194379
4-[4-[(Z)-1-[4-[[1-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-2-hydroxyethenyl]piperazin-1-yl]-3-fluorobenzonitrile
CID 177335003
1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonitrile
CID 155194697
3-[2-oxo-6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194509
4-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-3-fluorophenyl]-hydroxymethyl]piperidin-1-yl]-3-fluorobenzonitrile;(E)-3-methylpent-3-en-1-yne
CID 177335125
3-[6-[[1-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155710475
3-[2-oxo-6-[[1-[1-[(7S)-spiro[3.4]octan-7-yl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155208151
3-[2-oxo-6-[[1-[1-[(3R)-spiro[3.3]heptan-3-yl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 164836486
3-[6-[1-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]pyrazol-4-yl]cyclopropyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194522
(3R)-3-[6-[[1-[1-[(1-methylcyclopropyl)methyl]piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 167187644

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]oxypyrazol-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]oxypyrazol-1-yl]piperidin-1-yl]-3-fluorobenzonitrile (CID 155207800) is 4-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]oxypyrazol-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]oxypyrazol-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]oxypyrazol-1-yl]piperidin-1-yl]-3-fluorobenzonitrile is N#Cc1ccc(N2CCCC(n3cc(Oc4ccc5c6c(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]oxypyrazol-1-yl]piperidin-1-yl]-3-fluorobenzonitrile?
The InChIKey is CLMMDYTVTYZEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN6O4/c32-23-13-18(14-33)6-7-24(23)36-12-2-3-19(16-36)37-17-20(15-34-37)42-27-10-8-25-29-21(27)4-1-5-22(29)31(41)38(25)26-9-11-28(39)35-30(26)40/h1,4-8,10,13,15,17,19,26H,2-3,9,11-12,16H2,(H,35,39,40).
What are the key properties of 4-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]oxypyrazol-1-yl]piperidin-1-yl]-3-fluorobenzonitrile?
4-[3-[4-[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]oxypyrazol-1-yl]piperidin-1-yl]-3-fluorobenzonitrile has a molecular weight of 564.58 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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]oxypyrazol-1-yl]piperidin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 155207800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).