2-[[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]amino]pyridine-3-carbonitrile

C13H18N4O — CID 122566215

IUPAC2-[[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]amino]pyridine-3-carbonitrile
SMILESCCN1C[C@H](Nc2ncccc2C#N)[C@@H](OC)C1
InChIInChI=1S/C13H18N4O/c1-3-17-8-11(12(9-17)18-2)16-13-10(7-14)5-4-6-15-13/h4-6,11-12H,3,8-9H2,1-2H3,(H,15,16)/t11-,12-/m0/s1
InChIKeyFOCGNJUEQBOPEU-RYUDHWBXSA-N
MW246.31 g/mol
LogP1.08
Rot. Bonds4

About 2-[[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]amino]pyridine-3-carbonitrile

2-[[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]amino]pyridine-3-carbonitrile (PubChem CID 122566215) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]amino]pyridine-3-carbonitrile
PubChem CID122566215
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name2-[[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]amino]pyridine-3-carbonitrile
SMILESCCN1C[C@H](Nc2ncccc2C#N)[C@@H](OC)C1
InChIInChI=1S/C13H18N4O/c1-3-17-8-11(12(9-17)18-2)16-13-10(7-14)5-4-6-15-13/h4-6,11-12H,3,8-9H2,1-2H3,(H,15,16)/t11-,12-/m0/s1
InChIKeyFOCGNJUEQBOPEU-RYUDHWBXSA-N
XLogP1.08
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-[[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]amino]pyridine-3-carbonitrile (CID 122566215) is 2-[[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-[[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]amino]pyridine-3-carbonitrile is CCN1C[C@H](Nc2ncccc2C#N)[C@@H](OC)C1.
What is the InChIKey of 2-[[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]amino]pyridine-3-carbonitrile?
The InChIKey is FOCGNJUEQBOPEU-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H18N4O/c1-3-17-8-11(12(9-17)18-2)16-13-10(7-14)5-4-6-15-13/h4-6,11-12H,3,8-9H2,1-2H3,(H,15,16)/t11-,12-/m0/s1.
What are the key properties of 2-[[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]amino]pyridine-3-carbonitrile?
2-[[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]amino]pyridine-3-carbonitrile has a molecular weight of 246.31 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 122566215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).