5-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide

C26H27N5O2 — CID 59262141

IUPAC5-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Oc4cccc(C#N)c4)cn3)cc2)CCN1
InChIInChI=1S/C26H27N5O2/c1-19-17-31(13-12-28-19)18-20-6-8-22(9-7-20)30(2)26(32)25-11-10-24(16-29-25)33-23-5-3-4-21(14-23)15-27/h3-11,14,16,19,28H,12-13,17-18H2,1-2H3/t19-/m0/s1
InChIKeyCKDDOFUURUVUPS-IBGZPJMESA-N
MW441.54 g/mol
LogP3.82
Rot. Bonds6

About 5-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide

5-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide (PubChem CID 59262141) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 5-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide
PubChem CID59262141
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name5-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Oc4cccc(C#N)c4)cn3)cc2)CCN1
InChIInChI=1S/C26H27N5O2/c1-19-17-31(13-12-28-19)18-20-6-8-22(9-7-20)30(2)26(32)25-11-10-24(16-29-25)33-23-5-3-4-21(14-23)15-27/h3-11,14,16,19,28H,12-13,17-18H2,1-2H3/t19-/m0/s1
InChIKeyCKDDOFUURUVUPS-IBGZPJMESA-N
XLogP3.82
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide 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 5-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide?
The IUPAC name of 5-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide (CID 59262141) is 5-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 5-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide is C[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Oc4cccc(C#N)c4)cn3)cc2)CCN1.
What is the InChIKey of 5-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide?
The InChIKey is CKDDOFUURUVUPS-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27N5O2/c1-19-17-31(13-12-28-19)18-20-6-8-22(9-7-20)30(2)26(32)25-11-10-24(16-29-25)33-23-5-3-4-21(14-23)15-27/h3-11,14,16,19,28H,12-13,17-18H2,1-2H3/t19-/m0/s1.
What are the key properties of 5-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide?
5-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide has a molecular weight of 441.54 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 59262141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).