2-[(E)-2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)ethenyl]-3-(trifluoromethyl)quinoxaline

C19H15ClF3N5 — CID 58328045

IUPAC2-[(E)-2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)ethenyl]-3-(trifluoromethyl)quinoxaline
SMILESFC(F)(F)c1nc2ccccc2nc1/C=C/c1nc(Cl)cc(N2CCCC2)n1
InChIInChI=1S/C19H15ClF3N5/c20-15-11-17(28-9-3-4-10-28)27-16(26-15)8-7-14-18(19(21,22)23)25-13-6-2-1-5-12(13)24-14/h1-2,5-8,11H,3-4,9-10H2/b8-7+
InChIKeyHMQTXOYMQPUBSV-BQYQJAHWSA-N
MW405.81 g/mol
LogP4.86
Rot. Bonds3

About 2-[(E)-2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)ethenyl]-3-(trifluoromethyl)quinoxaline

2-[(E)-2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)ethenyl]-3-(trifluoromethyl)quinoxaline (PubChem CID 58328045) has the molecular formula C19H15ClF3N5 and a molecular weight of 405.81 g/mol. Its IUPAC name is 2-[(E)-2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)ethenyl]-3-(trifluoromethyl)quinoxaline.

Molecular Properties

Compound Name2-[(E)-2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)ethenyl]-3-(trifluoromethyl)quinoxaline
PubChem CID58328045
Molecular FormulaC19H15ClF3N5
Molecular Weight405.81 g/mol
Exact Mass405.10
IUPAC Name2-[(E)-2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)ethenyl]-3-(trifluoromethyl)quinoxaline
SMILESFC(F)(F)c1nc2ccccc2nc1/C=C/c1nc(Cl)cc(N2CCCC2)n1
InChIInChI=1S/C19H15ClF3N5/c20-15-11-17(28-9-3-4-10-28)27-16(26-15)8-7-14-18(19(21,22)23)25-13-6-2-1-5-12(13)24-14/h1-2,5-8,11H,3-4,9-10H2/b8-7+
InChIKeyHMQTXOYMQPUBSV-BQYQJAHWSA-N
XLogP4.86
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.81
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)ethenyl]-3-(trifluoromethyl)quinoxaline?
The IUPAC name of 2-[(E)-2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)ethenyl]-3-(trifluoromethyl)quinoxaline (CID 58328045) is 2-[(E)-2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)ethenyl]-3-(trifluoromethyl)quinoxaline.
What is the SMILES notation for 2-[(E)-2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)ethenyl]-3-(trifluoromethyl)quinoxaline?
The canonical SMILES for 2-[(E)-2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)ethenyl]-3-(trifluoromethyl)quinoxaline is FC(F)(F)c1nc2ccccc2nc1/C=C/c1nc(Cl)cc(N2CCCC2)n1.
What is the InChIKey of 2-[(E)-2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)ethenyl]-3-(trifluoromethyl)quinoxaline?
The InChIKey is HMQTXOYMQPUBSV-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H15ClF3N5/c20-15-11-17(28-9-3-4-10-28)27-16(26-15)8-7-14-18(19(21,22)23)25-13-6-2-1-5-12(13)24-14/h1-2,5-8,11H,3-4,9-10H2/b8-7+.
What are the key properties of 2-[(E)-2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)ethenyl]-3-(trifluoromethyl)quinoxaline?
2-[(E)-2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)ethenyl]-3-(trifluoromethyl)quinoxaline has a molecular weight of 405.81 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)ethenyl]-3-(trifluoromethyl)quinoxaline is sourced from PubChem (CID 58328045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).