[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 6-(difluoromethyl)pyridine-2-carboxylate

C17H17F2N5O3 — CID 166258898

IUPAC[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 6-(difluoromethyl)pyridine-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ncccn2)CC1)c1cccc(C(F)F)n1
InChIInChI=1S/C17H17F2N5O3/c18-15(19)12-3-1-4-13(22-12)16(26)27-11-14(25)23-7-9-24(10-8-23)17-20-5-2-6-21-17/h1-6,15H,7-11H2
InChIKeyJDPBCFDIZGCZIX-UHFFFAOYSA-N
MW377.35 g/mol
LogP1.31
Rot. Bonds5

About [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 6-(difluoromethyl)pyridine-2-carboxylate

[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 6-(difluoromethyl)pyridine-2-carboxylate (PubChem CID 166258898) has the molecular formula C17H17F2N5O3 and a molecular weight of 377.35 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 6-(difluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 6-(difluoromethyl)pyridine-2-carboxylate
PubChem CID166258898
Molecular FormulaC17H17F2N5O3
Molecular Weight377.35 g/mol
Exact Mass377.13
IUPAC Name[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 6-(difluoromethyl)pyridine-2-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ncccn2)CC1)c1cccc(C(F)F)n1
InChIInChI=1S/C17H17F2N5O3/c18-15(19)12-3-1-4-13(22-12)16(26)27-11-14(25)23-7-9-24(10-8-23)17-20-5-2-6-21-17/h1-6,15H,7-11H2
InChIKeyJDPBCFDIZGCZIX-UHFFFAOYSA-N
XLogP1.31
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 6-(difluoromethyl)pyridine-2-carboxylate?
The IUPAC name of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 6-(difluoromethyl)pyridine-2-carboxylate (CID 166258898) is [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 6-(difluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 6-(difluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 6-(difluoromethyl)pyridine-2-carboxylate is O=C(OCC(=O)N1CCN(c2ncccn2)CC1)c1cccc(C(F)F)n1.
What is the InChIKey of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 6-(difluoromethyl)pyridine-2-carboxylate?
The InChIKey is JDPBCFDIZGCZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5O3/c18-15(19)12-3-1-4-13(22-12)16(26)27-11-14(25)23-7-9-24(10-8-23)17-20-5-2-6-21-17/h1-6,15H,7-11H2.
What are the key properties of [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 6-(difluoromethyl)pyridine-2-carboxylate?
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 6-(difluoromethyl)pyridine-2-carboxylate has a molecular weight of 377.35 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 6-(difluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 166258898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).