6-(2-cyanophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide

C26H27N5O — CID 23728660

IUPAC6-(2-cyanophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(-c4ccccc4C#N)nc3)cc2)CCN1
InChIInChI=1S/C26H27N5O/c1-19-17-31(14-13-28-19)18-20-7-10-23(11-8-20)30(2)26(32)22-9-12-25(29-16-22)24-6-4-3-5-21(24)15-27/h3-12,16,19,28H,13-14,17-18H2,1-2H3/t19-/m0/s1
InChIKeyXVAYMNQVDJUBOK-IBGZPJMESA-N
MW425.54 g/mol
LogP3.69
Rot. Bonds5

About 6-(2-cyanophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide

6-(2-cyanophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide (PubChem CID 23728660) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is 6-(2-cyanophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(2-cyanophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
PubChem CID23728660
Molecular FormulaC26H27N5O
Molecular Weight425.54 g/mol
Exact Mass425.22
IUPAC Name6-(2-cyanophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide
SMILESC[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(-c4ccccc4C#N)nc3)cc2)CCN1
InChIInChI=1S/C26H27N5O/c1-19-17-31(14-13-28-19)18-20-7-10-23(11-8-20)30(2)26(32)22-9-12-25(29-16-22)24-6-4-3-5-21(24)15-27/h3-12,16,19,28H,13-14,17-18H2,1-2H3/t19-/m0/s1
InChIKeyXVAYMNQVDJUBOK-IBGZPJMESA-N
XLogP3.69
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-cyanophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-(2-cyanophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide (CID 23728660) is 6-(2-cyanophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(2-cyanophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(2-cyanophenyl)-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(-c4ccccc4C#N)nc3)cc2)CCN1.
What is the InChIKey of 6-(2-cyanophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
The InChIKey is XVAYMNQVDJUBOK-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27N5O/c1-19-17-31(14-13-28-19)18-20-7-10-23(11-8-20)30(2)26(32)22-9-12-25(29-16-22)24-6-4-3-5-21(24)15-27/h3-12,16,19,28H,13-14,17-18H2,1-2H3/t19-/m0/s1.
What are the key properties of 6-(2-cyanophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide?
6-(2-cyanophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide has a molecular weight of 425.54 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyanophenyl)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 23728660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).