3-[3-(1,1-difluoroethyl)phenyl]-N-pyridin-2-ylquinoxaline-5-carboxamide

C22H16F2N4O — CID 161355859

IUPAC3-[3-(1,1-difluoroethyl)phenyl]-N-pyridin-2-ylquinoxaline-5-carboxamide
SMILESCC(F)(F)c1cccc(-c2cnc3cccc(C(=O)Nc4ccccn4)c3n2)c1
InChIInChI=1S/C22H16F2N4O/c1-22(23,24)15-7-4-6-14(12-15)18-13-26-17-9-5-8-16(20(17)27-18)21(29)28-19-10-2-3-11-25-19/h2-13H,1H3,(H,25,28,29)
InChIKeyXQJLVJXINIJJKJ-UHFFFAOYSA-N
MW390.39 g/mol
LogP5.06
Rot. Bonds4

About 3-[3-(1,1-difluoroethyl)phenyl]-N-pyridin-2-ylquinoxaline-5-carboxamide

3-[3-(1,1-difluoroethyl)phenyl]-N-pyridin-2-ylquinoxaline-5-carboxamide (PubChem CID 161355859) has the molecular formula C22H16F2N4O and a molecular weight of 390.39 g/mol. Its IUPAC name is 3-[3-(1,1-difluoroethyl)phenyl]-N-pyridin-2-ylquinoxaline-5-carboxamide.

Molecular Properties

Compound Name3-[3-(1,1-difluoroethyl)phenyl]-N-pyridin-2-ylquinoxaline-5-carboxamide
PubChem CID161355859
Molecular FormulaC22H16F2N4O
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Name3-[3-(1,1-difluoroethyl)phenyl]-N-pyridin-2-ylquinoxaline-5-carboxamide
SMILESCC(F)(F)c1cccc(-c2cnc3cccc(C(=O)Nc4ccccn4)c3n2)c1
InChIInChI=1S/C22H16F2N4O/c1-22(23,24)15-7-4-6-14(12-15)18-13-26-17-9-5-8-16(20(17)27-18)21(29)28-19-10-2-3-11-25-19/h2-13H,1H3,(H,25,28,29)
InChIKeyXQJLVJXINIJJKJ-UHFFFAOYSA-N
XLogP5.06
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.39
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,1-difluoroethyl)phenyl]-N-pyridin-2-ylquinoxaline-5-carboxamide?
The IUPAC name of 3-[3-(1,1-difluoroethyl)phenyl]-N-pyridin-2-ylquinoxaline-5-carboxamide (CID 161355859) is 3-[3-(1,1-difluoroethyl)phenyl]-N-pyridin-2-ylquinoxaline-5-carboxamide.
What is the SMILES notation for 3-[3-(1,1-difluoroethyl)phenyl]-N-pyridin-2-ylquinoxaline-5-carboxamide?
The canonical SMILES for 3-[3-(1,1-difluoroethyl)phenyl]-N-pyridin-2-ylquinoxaline-5-carboxamide is CC(F)(F)c1cccc(-c2cnc3cccc(C(=O)Nc4ccccn4)c3n2)c1.
What is the InChIKey of 3-[3-(1,1-difluoroethyl)phenyl]-N-pyridin-2-ylquinoxaline-5-carboxamide?
The InChIKey is XQJLVJXINIJJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N4O/c1-22(23,24)15-7-4-6-14(12-15)18-13-26-17-9-5-8-16(20(17)27-18)21(29)28-19-10-2-3-11-25-19/h2-13H,1H3,(H,25,28,29).
What are the key properties of 3-[3-(1,1-difluoroethyl)phenyl]-N-pyridin-2-ylquinoxaline-5-carboxamide?
3-[3-(1,1-difluoroethyl)phenyl]-N-pyridin-2-ylquinoxaline-5-carboxamide has a molecular weight of 390.39 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,1-difluoroethyl)phenyl]-N-pyridin-2-ylquinoxaline-5-carboxamide is sourced from PubChem (CID 161355859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).