2-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide

C13H13ClN4O2 — CID 90655552

IUPAC2-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc(Cl)c1
InChIInChI=1S/C13H13ClN4O2/c14-11-6-9(3-4-16-11)13(20)17-8-12(19)18-5-1-2-10(18)7-15/h3-4,6,10H,1-2,5,8H2,(H,17,20)/t10-/m0/s1
InChIKeyXWOCACGCHOXVHP-JTQLQIEISA-N
MW292.73 g/mol
LogP0.98
Rot. Bonds3

About 2-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide

2-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide (PubChem CID 90655552) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is 2-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide
PubChem CID90655552
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Name2-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc(Cl)c1
InChIInChI=1S/C13H13ClN4O2/c14-11-6-9(3-4-16-11)13(20)17-8-12(19)18-5-1-2-10(18)7-15/h3-4,6,10H,1-2,5,8H2,(H,17,20)/t10-/m0/s1
InChIKeyXWOCACGCHOXVHP-JTQLQIEISA-N
XLogP0.98
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide (CID 90655552) is 2-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide is N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide?
The InChIKey is XWOCACGCHOXVHP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13ClN4O2/c14-11-6-9(3-4-16-11)13(20)17-8-12(19)18-5-1-2-10(18)7-15/h3-4,6,10H,1-2,5,8H2,(H,17,20)/t10-/m0/s1.
What are the key properties of 2-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide?
2-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide has a molecular weight of 292.73 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide is sourced from PubChem (CID 90655552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).