3-chloro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]benzonitrile

C17H15ClN4O — CID 75433556

IUPAC3-chloro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESN#Cc1cccc(Cl)c1NC1CCN(C(=O)c2ccccn2)C1
InChIInChI=1S/C17H15ClN4O/c18-14-5-3-4-12(10-19)16(14)21-13-7-9-22(11-13)17(23)15-6-1-2-8-20-15/h1-6,8,13,21H,7,9,11H2
InChIKeyGXWSERMWLZSWGE-UHFFFAOYSA-N
MW326.79 g/mol
LogP2.93
Rot. Bonds3

About 3-chloro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]benzonitrile

3-chloro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]benzonitrile (PubChem CID 75433556) has the molecular formula C17H15ClN4O and a molecular weight of 326.79 g/mol. Its IUPAC name is 3-chloro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]benzonitrile
PubChem CID75433556
Molecular FormulaC17H15ClN4O
Molecular Weight326.79 g/mol
Exact Mass326.09
IUPAC Name3-chloro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESN#Cc1cccc(Cl)c1NC1CCN(C(=O)c2ccccn2)C1
InChIInChI=1S/C17H15ClN4O/c18-14-5-3-4-12(10-19)16(14)21-13-7-9-22(11-13)17(23)15-6-1-2-8-20-15/h1-6,8,13,21H,7,9,11H2
InChIKeyGXWSERMWLZSWGE-UHFFFAOYSA-N
XLogP2.93
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 3-chloro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]benzonitrile (CID 75433556) is 3-chloro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 3-chloro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 3-chloro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]benzonitrile is N#Cc1cccc(Cl)c1NC1CCN(C(=O)c2ccccn2)C1.
What is the InChIKey of 3-chloro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is GXWSERMWLZSWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O/c18-14-5-3-4-12(10-19)16(14)21-13-7-9-22(11-13)17(23)15-6-1-2-8-20-15/h1-6,8,13,21H,7,9,11H2.
What are the key properties of 3-chloro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]benzonitrile?
3-chloro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 326.79 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[1-(pyridine-2-carbonyl)pyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 75433556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).