(3S)-1-cyano-N-(5-pyrrolidin-1-ylpyrazin-2-yl)pyrrolidine-3-carboxamide

C14H18N6O — CID 121247959

IUPAC(3S)-1-cyano-N-(5-pyrrolidin-1-ylpyrazin-2-yl)pyrrolidine-3-carboxamide
SMILESN#CN1CC[C@H](C(=O)Nc2cnc(N3CCCC3)cn2)C1
InChIInChI=1S/C14H18N6O/c15-10-19-6-3-11(9-19)14(21)18-12-7-17-13(8-16-12)20-4-1-2-5-20/h7-8,11H,1-6,9H2,(H,16,18,21)/t11-/m0/s1
InChIKeyFQDMRJSSBCLPBF-NSHDSACASA-N
MW286.34 g/mol
LogP0.82
Rot. Bonds3

About (3S)-1-cyano-N-(5-pyrrolidin-1-ylpyrazin-2-yl)pyrrolidine-3-carboxamide

(3S)-1-cyano-N-(5-pyrrolidin-1-ylpyrazin-2-yl)pyrrolidine-3-carboxamide (PubChem CID 121247959) has the molecular formula C14H18N6O and a molecular weight of 286.34 g/mol. Its IUPAC name is (3S)-1-cyano-N-(5-pyrrolidin-1-ylpyrazin-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-cyano-N-(5-pyrrolidin-1-ylpyrazin-2-yl)pyrrolidine-3-carboxamide
PubChem CID121247959
Molecular FormulaC14H18N6O
Molecular Weight286.34 g/mol
Exact Mass286.15
IUPAC Name(3S)-1-cyano-N-(5-pyrrolidin-1-ylpyrazin-2-yl)pyrrolidine-3-carboxamide
SMILESN#CN1CC[C@H](C(=O)Nc2cnc(N3CCCC3)cn2)C1
InChIInChI=1S/C14H18N6O/c15-10-19-6-3-11(9-19)14(21)18-12-7-17-13(8-16-12)20-4-1-2-5-20/h7-8,11H,1-6,9H2,(H,16,18,21)/t11-/m0/s1
InChIKeyFQDMRJSSBCLPBF-NSHDSACASA-N
XLogP0.82
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-cyano-N-(5-pyrrolidin-1-ylpyrazin-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-cyano-N-(5-pyrrolidin-1-ylpyrazin-2-yl)pyrrolidine-3-carboxamide (CID 121247959) is (3S)-1-cyano-N-(5-pyrrolidin-1-ylpyrazin-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-cyano-N-(5-pyrrolidin-1-ylpyrazin-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-cyano-N-(5-pyrrolidin-1-ylpyrazin-2-yl)pyrrolidine-3-carboxamide is N#CN1CC[C@H](C(=O)Nc2cnc(N3CCCC3)cn2)C1.
What is the InChIKey of (3S)-1-cyano-N-(5-pyrrolidin-1-ylpyrazin-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is FQDMRJSSBCLPBF-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N6O/c15-10-19-6-3-11(9-19)14(21)18-12-7-17-13(8-16-12)20-4-1-2-5-20/h7-8,11H,1-6,9H2,(H,16,18,21)/t11-/m0/s1.
What are the key properties of (3S)-1-cyano-N-(5-pyrrolidin-1-ylpyrazin-2-yl)pyrrolidine-3-carboxamide?
(3S)-1-cyano-N-(5-pyrrolidin-1-ylpyrazin-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 286.34 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-cyano-N-(5-pyrrolidin-1-ylpyrazin-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 121247959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).