2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]pyridine-4-carbonitrile

C16H20N4O2 — CID 95573247

IUPAC2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCCO[C@@H]1C[C@@H]1C(=O)N1CCN(c2cc(C#N)ccn2)CC1
InChIInChI=1S/C16H20N4O2/c1-2-22-14-10-13(14)16(21)20-7-5-19(6-8-20)15-9-12(11-17)3-4-18-15/h3-4,9,13-14H,2,5-8,10H2,1H3/t13-,14+/m0/s1
InChIKeyGLBYAPZKUDWDBM-UONOGXRCSA-N
MW300.36 g/mol
LogP1.03
Rot. Bonds4

About 2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]pyridine-4-carbonitrile

2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 95573247) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]pyridine-4-carbonitrile
PubChem CID95573247
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCCO[C@@H]1C[C@@H]1C(=O)N1CCN(c2cc(C#N)ccn2)CC1
InChIInChI=1S/C16H20N4O2/c1-2-22-14-10-13(14)16(21)20-7-5-19(6-8-20)15-9-12(11-17)3-4-18-15/h3-4,9,13-14H,2,5-8,10H2,1H3/t13-,14+/m0/s1
InChIKeyGLBYAPZKUDWDBM-UONOGXRCSA-N
XLogP1.03
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 95573247) is 2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]pyridine-4-carbonitrile is CCO[C@@H]1C[C@@H]1C(=O)N1CCN(c2cc(C#N)ccn2)CC1.
What is the InChIKey of 2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is GLBYAPZKUDWDBM-UONOGXRCSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-2-22-14-10-13(14)16(21)20-7-5-19(6-8-20)15-9-12(11-17)3-4-18-15/h3-4,9,13-14H,2,5-8,10H2,1H3/t13-,14+/m0/s1.
What are the key properties of 2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 300.36 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 95573247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).