4-[[(3R)-3-[2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]pyrrolidin-1-yl]methyl]benzonitrile

C31H32FN5O2 — CID 58073143

About 4-[[(3R)-3-[2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]pyrrolidin-1-yl]methyl]benzonitrile

4-[[(3R)-3-[2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 58073143) has the molecular formula C31H32FN5O2 and a molecular weight of 525.63 g/mol. Its IUPAC name is 4-[[(3R)-3-[2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[(3R)-3-[2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]pyrrolidin-1-yl]methyl]benzonitrile
• PubChem CID: 58073143
• Molecular Formula: C31H32FN5O2
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.25
• IUPAC Name: 4-[[(3R)-3-[2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]pyrrolidin-1-yl]methyl]benzonitrile
• SMILES: N#Cc1ccc(CN2CC[C@H](CC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)C2)cc1
• InChI: InChI=1S/C31H32FN5O2/c32-28-8-5-25(6-9-28)20-35-13-15-37(16-14-35)31(39)27-7-10-29(34-19-27)30(38)17-26-11-12-36(22-26)21-24-3-1-23(18-33)2-4-24/h1-10,19,26H,11-17,20-22H2/t26-/m1/s1
• InChIKey: SPAJHIOALPNACU-AREMUKBSSA-N
• XLogP: 4.15
• TPSA: 80.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-[2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]pyrrolidin-1-yl]methyl]benzonitrile?

The IUPAC name of 4-[[(3R)-3-[2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]pyrrolidin-1-yl]methyl]benzonitrile (CID 58073143) is 4-[[(3R)-3-[2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]pyrrolidin-1-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[(3R)-3-[2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]pyrrolidin-1-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[(3R)-3-[2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]pyrrolidin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CC[C@H](CC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)C2)cc1.

What is the InChIKey of 4-[[(3R)-3-[2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]pyrrolidin-1-yl]methyl]benzonitrile?

The InChIKey is SPAJHIOALPNACU-AREMUKBSSA-N. The full InChI is InChI=1S/C31H32FN5O2/c32-28-8-5-25(6-9-28)20-35-13-15-37(16-14-35)31(39)27-7-10-29(34-19-27)30(38)17-26-11-12-36(22-26)21-24-3-1-23(18-33)2-4-24/h1-10,19,26H,11-17,20-22H2/t26-/m1/s1.

What are the key properties of 4-[[(3R)-3-[2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]pyrrolidin-1-yl]methyl]benzonitrile?

4-[[(3R)-3-[2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 525.63 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R)-3-[2-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 58073143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).