6-[(3S)-4-[3-(4-cyano-2-methylphenyl)phenyl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide

C25H25N5O — CID 141246633

IUPAC6-[(3S)-4-[3-(4-cyano-2-methylphenyl)phenyl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide
SMILESCc1cc(C#N)ccc1-c1cccc(N2CCN(c3ccc(C(N)=O)cn3)C[C@@H]2C)c1
InChIInChI=1S/C25H25N5O/c1-17-12-19(14-26)6-8-23(17)20-4-3-5-22(13-20)30-11-10-29(16-18(30)2)24-9-7-21(15-28-24)25(27)31/h3-9,12-13,15,18H,10-11,16H2,1-2H3,(H2,27,31)/t18-/m0/s1
InChIKeyLDFPUHKGLZNMCE-SFHVURJKSA-N
MW411.51 g/mol
LogP3.74
Rot. Bonds4

About 6-[(3S)-4-[3-(4-cyano-2-methylphenyl)phenyl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide

6-[(3S)-4-[3-(4-cyano-2-methylphenyl)phenyl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide (PubChem CID 141246633) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is 6-[(3S)-4-[3-(4-cyano-2-methylphenyl)phenyl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(3S)-4-[3-(4-cyano-2-methylphenyl)phenyl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide
PubChem CID141246633
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC Name6-[(3S)-4-[3-(4-cyano-2-methylphenyl)phenyl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide
SMILESCc1cc(C#N)ccc1-c1cccc(N2CCN(c3ccc(C(N)=O)cn3)C[C@@H]2C)c1
InChIInChI=1S/C25H25N5O/c1-17-12-19(14-26)6-8-23(17)20-4-3-5-22(13-20)30-11-10-29(16-18(30)2)24-9-7-21(15-28-24)25(27)31/h3-9,12-13,15,18H,10-11,16H2,1-2H3,(H2,27,31)/t18-/m0/s1
InChIKeyLDFPUHKGLZNMCE-SFHVURJKSA-N
XLogP3.74
TPSA86.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-4-[3-(4-cyano-2-methylphenyl)phenyl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[(3S)-4-[3-(4-cyano-2-methylphenyl)phenyl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide (CID 141246633) is 6-[(3S)-4-[3-(4-cyano-2-methylphenyl)phenyl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(3S)-4-[3-(4-cyano-2-methylphenyl)phenyl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(3S)-4-[3-(4-cyano-2-methylphenyl)phenyl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide is Cc1cc(C#N)ccc1-c1cccc(N2CCN(c3ccc(C(N)=O)cn3)C[C@@H]2C)c1.
What is the InChIKey of 6-[(3S)-4-[3-(4-cyano-2-methylphenyl)phenyl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is LDFPUHKGLZNMCE-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25N5O/c1-17-12-19(14-26)6-8-23(17)20-4-3-5-22(13-20)30-11-10-29(16-18(30)2)24-9-7-21(15-28-24)25(27)31/h3-9,12-13,15,18H,10-11,16H2,1-2H3,(H2,27,31)/t18-/m0/s1.
What are the key properties of 6-[(3S)-4-[3-(4-cyano-2-methylphenyl)phenyl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide?
6-[(3S)-4-[3-(4-cyano-2-methylphenyl)phenyl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-4-[3-(4-cyano-2-methylphenyl)phenyl]-3-methylpiperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 141246633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).