2,3-bis(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)quinoxaline-6-carboxamide

C28H18F2N6O — CID 118463872

IUPAC2,3-bis(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)quinoxaline-6-carboxamide
SMILESO=C(NCc1cn2cccnc2n1)c1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C28H18F2N6O/c29-20-7-2-17(3-8-20)25-26(18-4-9-21(30)10-5-18)35-24-14-19(6-11-23(24)34-25)27(37)32-15-22-16-36-13-1-12-31-28(36)33-22/h1-14,16H,15H2,(H,32,37)
InChIKeyOTKUADAGQACDJI-UHFFFAOYSA-N
MW492.49 g/mol
LogP5.21
Rot. Bonds5

About 2,3-bis(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)quinoxaline-6-carboxamide

2,3-bis(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)quinoxaline-6-carboxamide (PubChem CID 118463872) has the molecular formula C28H18F2N6O and a molecular weight of 492.49 g/mol. Its IUPAC name is 2,3-bis(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)quinoxaline-6-carboxamide.

Molecular Properties

Compound Name2,3-bis(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)quinoxaline-6-carboxamide
PubChem CID118463872
Molecular FormulaC28H18F2N6O
Molecular Weight492.49 g/mol
Exact Mass492.15
IUPAC Name2,3-bis(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)quinoxaline-6-carboxamide
SMILESO=C(NCc1cn2cccnc2n1)c1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C28H18F2N6O/c29-20-7-2-17(3-8-20)25-26(18-4-9-21(30)10-5-18)35-24-14-19(6-11-23(24)34-25)27(37)32-15-22-16-36-13-1-12-31-28(36)33-22/h1-14,16H,15H2,(H,32,37)
InChIKeyOTKUADAGQACDJI-UHFFFAOYSA-N
XLogP5.21
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.49
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)quinoxaline-6-carboxamide?
The IUPAC name of 2,3-bis(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)quinoxaline-6-carboxamide (CID 118463872) is 2,3-bis(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)quinoxaline-6-carboxamide.
What is the SMILES notation for 2,3-bis(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)quinoxaline-6-carboxamide?
The canonical SMILES for 2,3-bis(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)quinoxaline-6-carboxamide is O=C(NCc1cn2cccnc2n1)c1ccc2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of 2,3-bis(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)quinoxaline-6-carboxamide?
The InChIKey is OTKUADAGQACDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F2N6O/c29-20-7-2-17(3-8-20)25-26(18-4-9-21(30)10-5-18)35-24-14-19(6-11-23(24)34-25)27(37)32-15-22-16-36-13-1-12-31-28(36)33-22/h1-14,16H,15H2,(H,32,37).
What are the key properties of 2,3-bis(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)quinoxaline-6-carboxamide?
2,3-bis(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)quinoxaline-6-carboxamide has a molecular weight of 492.49 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-fluorophenyl)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)quinoxaline-6-carboxamide is sourced from PubChem (CID 118463872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).