5-[(E)-2-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile

C28H28N6O — CID 46881681

IUPAC5-[(E)-2-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCC(O)CC3)cn2)ccc2[nH]ccc12
InChIInChI=1S/C28H28N6O/c1-19-25-8-11-31-27(25)7-6-26(19)33-28-21(16-30-17-22(28)14-29)3-5-23-4-2-20(15-32-23)18-34-12-9-24(35)10-13-34/h2-8,11,15-17,24,31,35H,9-10,12-13,18H2,1H3,(H,30,33)/b5-3+
InChIKeyUYICUHDKBPIZCB-HWKANZROSA-N
MW464.57 g/mol
LogP5.01
Rot. Bonds6

About 5-[(E)-2-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile

5-[(E)-2-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile (PubChem CID 46881681) has the molecular formula C28H28N6O and a molecular weight of 464.57 g/mol. Its IUPAC name is 5-[(E)-2-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(E)-2-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
PubChem CID46881681
Molecular FormulaC28H28N6O
Molecular Weight464.57 g/mol
Exact Mass464.23
IUPAC Name5-[(E)-2-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile
SMILESCc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCC(O)CC3)cn2)ccc2[nH]ccc12
InChIInChI=1S/C28H28N6O/c1-19-25-8-11-31-27(25)7-6-26(19)33-28-21(16-30-17-22(28)14-29)3-5-23-4-2-20(15-32-23)18-34-12-9-24(35)10-13-34/h2-8,11,15-17,24,31,35H,9-10,12-13,18H2,1H3,(H,30,33)/b5-3+
InChIKeyUYICUHDKBPIZCB-HWKANZROSA-N
XLogP5.01
TPSA100.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
The IUPAC name of 5-[(E)-2-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile (CID 46881681) is 5-[(E)-2-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(E)-2-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
The canonical SMILES for 5-[(E)-2-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile is Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCC(O)CC3)cn2)ccc2[nH]ccc12.
What is the InChIKey of 5-[(E)-2-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
The InChIKey is UYICUHDKBPIZCB-HWKANZROSA-N. The full InChI is InChI=1S/C28H28N6O/c1-19-25-8-11-31-27(25)7-6-26(19)33-28-21(16-30-17-22(28)14-29)3-5-23-4-2-20(15-32-23)18-34-12-9-24(35)10-13-34/h2-8,11,15-17,24,31,35H,9-10,12-13,18H2,1H3,(H,30,33)/b5-3+.
What are the key properties of 5-[(E)-2-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile?
5-[(E)-2-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile has a molecular weight of 464.57 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-pyridinyl]ethenyl]-4-[(4-methyl-1H-indol-5-yl)amino]pyridine-3-carbonitrile is sourced from PubChem (CID 46881681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).