3-chloro-6-[[1-(cyanomethyl)piperidin-4-yl]amino]pyridine-2-carbonitrile

C13H14ClN5 — CID 75420230

IUPAC3-chloro-6-[[1-(cyanomethyl)piperidin-4-yl]amino]pyridine-2-carbonitrile
SMILESN#CCN1CCC(Nc2ccc(Cl)c(C#N)n2)CC1
InChIInChI=1S/C13H14ClN5/c14-11-1-2-13(18-12(11)9-16)17-10-3-6-19(7-4-10)8-5-15/h1-2,10H,3-4,6-8H2,(H,17,18)
InChIKeyQTHTYABSEIKVAG-UHFFFAOYSA-N
MW275.74 g/mol
LogP2.01
Rot. Bonds3

About 3-chloro-6-[[1-(cyanomethyl)piperidin-4-yl]amino]pyridine-2-carbonitrile

3-chloro-6-[[1-(cyanomethyl)piperidin-4-yl]amino]pyridine-2-carbonitrile (PubChem CID 75420230) has the molecular formula C13H14ClN5 and a molecular weight of 275.74 g/mol. Its IUPAC name is 3-chloro-6-[[1-(cyanomethyl)piperidin-4-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-chloro-6-[[1-(cyanomethyl)piperidin-4-yl]amino]pyridine-2-carbonitrile
PubChem CID75420230
Molecular FormulaC13H14ClN5
Molecular Weight275.74 g/mol
Exact Mass275.09
IUPAC Name3-chloro-6-[[1-(cyanomethyl)piperidin-4-yl]amino]pyridine-2-carbonitrile
SMILESN#CCN1CCC(Nc2ccc(Cl)c(C#N)n2)CC1
InChIInChI=1S/C13H14ClN5/c14-11-1-2-13(18-12(11)9-16)17-10-3-6-19(7-4-10)8-5-15/h1-2,10H,3-4,6-8H2,(H,17,18)
InChIKeyQTHTYABSEIKVAG-UHFFFAOYSA-N
XLogP2.01
TPSA75.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[[1-(cyanomethyl)piperidin-4-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 3-chloro-6-[[1-(cyanomethyl)piperidin-4-yl]amino]pyridine-2-carbonitrile (CID 75420230) is 3-chloro-6-[[1-(cyanomethyl)piperidin-4-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 3-chloro-6-[[1-(cyanomethyl)piperidin-4-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 3-chloro-6-[[1-(cyanomethyl)piperidin-4-yl]amino]pyridine-2-carbonitrile is N#CCN1CCC(Nc2ccc(Cl)c(C#N)n2)CC1.
What is the InChIKey of 3-chloro-6-[[1-(cyanomethyl)piperidin-4-yl]amino]pyridine-2-carbonitrile?
The InChIKey is QTHTYABSEIKVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5/c14-11-1-2-13(18-12(11)9-16)17-10-3-6-19(7-4-10)8-5-15/h1-2,10H,3-4,6-8H2,(H,17,18).
What are the key properties of 3-chloro-6-[[1-(cyanomethyl)piperidin-4-yl]amino]pyridine-2-carbonitrile?
3-chloro-6-[[1-(cyanomethyl)piperidin-4-yl]amino]pyridine-2-carbonitrile has a molecular weight of 275.74 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[[1-(cyanomethyl)piperidin-4-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 75420230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).