2-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile

C25H28N6 — CID 118292404

IUPAC2-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile
SMILESN#CCC1(N2CCC(NC3CC3c3ccccc3)CC2)CN(c2ncccc2C#N)C1
InChIInChI=1S/C25H28N6/c26-11-10-25(17-30(18-25)24-20(16-27)7-4-12-28-24)31-13-8-21(9-14-31)29-23-15-22(23)19-5-2-1-3-6-19/h1-7,12,21-23,29H,8-10,13-15,17-18H2
InChIKeyJDCIQSZZZCQWTA-UHFFFAOYSA-N
MW412.54 g/mol
LogP3.04
Rot. Bonds6

About 2-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile

2-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile (PubChem CID 118292404) has the molecular formula C25H28N6 and a molecular weight of 412.54 g/mol. Its IUPAC name is 2-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile
PubChem CID118292404
Molecular FormulaC25H28N6
Molecular Weight412.54 g/mol
Exact Mass412.24
IUPAC Name2-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile
SMILESN#CCC1(N2CCC(NC3CC3c3ccccc3)CC2)CN(c2ncccc2C#N)C1
InChIInChI=1S/C25H28N6/c26-11-10-25(17-30(18-25)24-20(16-27)7-4-12-28-24)31-13-8-21(9-14-31)29-23-15-22(23)19-5-2-1-3-6-19/h1-7,12,21-23,29H,8-10,13-15,17-18H2
InChIKeyJDCIQSZZZCQWTA-UHFFFAOYSA-N
XLogP3.04
TPSA78.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile (CID 118292404) is 2-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile is N#CCC1(N2CCC(NC3CC3c3ccccc3)CC2)CN(c2ncccc2C#N)C1.
What is the InChIKey of 2-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is JDCIQSZZZCQWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6/c26-11-10-25(17-30(18-25)24-20(16-27)7-4-12-28-24)31-13-8-21(9-14-31)29-23-15-22(23)19-5-2-1-3-6-19/h1-7,12,21-23,29H,8-10,13-15,17-18H2.
What are the key properties of 2-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile?
2-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 412.54 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyanomethyl)-3-[4-[(2-phenylcyclopropyl)amino]piperidin-1-yl]azetidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 118292404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).