2-[4-[4-[3-(4-fluorophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]butyl]piperazin-1-yl]pyridine-3-carbonitrile

C25H28FN5O2 — CID 13476603

IUPAC2-[4-[4-[3-(4-fluorophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]butyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC1(c2ccc(F)cc2)CC(=O)N(CCCCN2CCN(c3ncccc3C#N)CC2)C1=O
InChIInChI=1S/C25H28FN5O2/c1-25(20-6-8-21(26)9-7-20)17-22(32)31(24(25)33)12-3-2-11-29-13-15-30(16-14-29)23-19(18-27)5-4-10-28-23/h4-10H,2-3,11-17H2,1H3
InChIKeyNSYFXMURKJWXBZ-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.71
Rot. Bonds7

About 2-[4-[4-[3-(4-fluorophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]butyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[4-[3-(4-fluorophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]butyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 13476603) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-[4-[4-[3-(4-fluorophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]butyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[4-[3-(4-fluorophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]butyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID13476603
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Name2-[4-[4-[3-(4-fluorophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]butyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC1(c2ccc(F)cc2)CC(=O)N(CCCCN2CCN(c3ncccc3C#N)CC2)C1=O
InChIInChI=1S/C25H28FN5O2/c1-25(20-6-8-21(26)9-7-20)17-22(32)31(24(25)33)12-3-2-11-29-13-15-30(16-14-29)23-19(18-27)5-4-10-28-23/h4-10H,2-3,11-17H2,1H3
InChIKeyNSYFXMURKJWXBZ-UHFFFAOYSA-N
XLogP2.71
TPSA80.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(4-fluorophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]butyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[4-[3-(4-fluorophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]butyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 13476603) is 2-[4-[4-[3-(4-fluorophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]butyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[4-[3-(4-fluorophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]butyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[4-[3-(4-fluorophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]butyl]piperazin-1-yl]pyridine-3-carbonitrile is CC1(c2ccc(F)cc2)CC(=O)N(CCCCN2CCN(c3ncccc3C#N)CC2)C1=O.
What is the InChIKey of 2-[4-[4-[3-(4-fluorophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]butyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is NSYFXMURKJWXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-25(20-6-8-21(26)9-7-20)17-22(32)31(24(25)33)12-3-2-11-29-13-15-30(16-14-29)23-19(18-27)5-4-10-28-23/h4-10H,2-3,11-17H2,1H3.
What are the key properties of 2-[4-[4-[3-(4-fluorophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]butyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[4-[3-(4-fluorophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]butyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 449.53 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-(4-fluorophenyl)-3-methyl-2,5-dioxopyrrolidin-1-yl]butyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 13476603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).