6-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide

C26H27N5O2 — CID 23728695

IUPAC6-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Oc4cccc(C#N)c4)nc3)cc2)CCN1
InChIInChI=1S/C26H27N5O2/c1-19-17-31(13-12-28-19)18-20-6-9-23(10-7-20)30(2)26(32)22-8-11-25(29-16-22)33-24-5-3-4-21(14-24)15-27/h3-11,14,16,19,28H,12-13,17-18H2,1-2H3/t19-/m0/s1
InChIKeyAXQJLQNNUVSSQV-IBGZPJMESA-N
MW441.54 g/mol
LogP3.82
Rot. Bonds6

About 6-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide

6-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide (PubChem CID 23728695) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 6-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
PubChem CID23728695
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name6-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Oc4cccc(C#N)c4)nc3)cc2)CCN1
InChIInChI=1S/C26H27N5O2/c1-19-17-31(13-12-28-19)18-20-6-9-23(10-7-20)30(2)26(32)22-8-11-25(29-16-22)33-24-5-3-4-21(14-24)15-27/h3-11,14,16,19,28H,12-13,17-18H2,1-2H3/t19-/m0/s1
InChIKeyAXQJLQNNUVSSQV-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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide (CID 23728695) is 6-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide is C[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(Oc4cccc(C#N)c4)nc3)cc2)CCN1.
What is the InChIKey of 6-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
The InChIKey is AXQJLQNNUVSSQV-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27N5O2/c1-19-17-31(13-12-28-19)18-20-6-9-23(10-7-20)30(2)26(32)22-8-11-25(29-16-22)33-24-5-3-4-21(14-24)15-27/h3-11,14,16,19,28H,12-13,17-18H2,1-2H3/t19-/m0/s1.
What are the key properties of 6-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
6-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-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 6-(3-cyanophenoxy)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 23728695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).