5-[(3S)-3-(azepan-1-yl)piperidin-1-yl]pyridine-2-carbonitrile

C17H24N4 — CID 97120528

IUPAC5-[(3S)-3-(azepan-1-yl)piperidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(N2CCC[C@H](N3CCCCCC3)C2)cn1
InChIInChI=1S/C17H24N4/c18-12-15-7-8-16(13-19-15)21-11-5-6-17(14-21)20-9-3-1-2-4-10-20/h7-8,13,17H,1-6,9-11,14H2/t17-/m0/s1
InChIKeyWGDUTEYURKZGBX-KRWDZBQOSA-N
MW284.41 g/mol
LogP2.80
Rot. Bonds2

About 5-[(3S)-3-(azepan-1-yl)piperidin-1-yl]pyridine-2-carbonitrile

5-[(3S)-3-(azepan-1-yl)piperidin-1-yl]pyridine-2-carbonitrile (PubChem CID 97120528) has the molecular formula C17H24N4 and a molecular weight of 284.41 g/mol. Its IUPAC name is 5-[(3S)-3-(azepan-1-yl)piperidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(3S)-3-(azepan-1-yl)piperidin-1-yl]pyridine-2-carbonitrile
PubChem CID97120528
Molecular FormulaC17H24N4
Molecular Weight284.41 g/mol
Exact Mass284.20
IUPAC Name5-[(3S)-3-(azepan-1-yl)piperidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(N2CCC[C@H](N3CCCCCC3)C2)cn1
InChIInChI=1S/C17H24N4/c18-12-15-7-8-16(13-19-15)21-11-5-6-17(14-21)20-9-3-1-2-4-10-20/h7-8,13,17H,1-6,9-11,14H2/t17-/m0/s1
InChIKeyWGDUTEYURKZGBX-KRWDZBQOSA-N
XLogP2.80
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(azepan-1-yl)piperidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[(3S)-3-(azepan-1-yl)piperidin-1-yl]pyridine-2-carbonitrile (CID 97120528) is 5-[(3S)-3-(azepan-1-yl)piperidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[(3S)-3-(azepan-1-yl)piperidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[(3S)-3-(azepan-1-yl)piperidin-1-yl]pyridine-2-carbonitrile is N#Cc1ccc(N2CCC[C@H](N3CCCCCC3)C2)cn1.
What is the InChIKey of 5-[(3S)-3-(azepan-1-yl)piperidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is WGDUTEYURKZGBX-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H24N4/c18-12-15-7-8-16(13-19-15)21-11-5-6-17(14-21)20-9-3-1-2-4-10-20/h7-8,13,17H,1-6,9-11,14H2/t17-/m0/s1.
What are the key properties of 5-[(3S)-3-(azepan-1-yl)piperidin-1-yl]pyridine-2-carbonitrile?
5-[(3S)-3-(azepan-1-yl)piperidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 284.41 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-(azepan-1-yl)piperidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 97120528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).