2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-6-(3,3,3-trifluoropropyl)-5H-pyrido[2,3-b]pyrazin-8-one

C22H16ClF3N4O — CID 154657065

IUPAC2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-6-(3,3,3-trifluoropropyl)-5H-pyrido[2,3-b]pyrazin-8-one
SMILESCc1cc(-c2nc3c(=O)cc(CCC(F)(F)F)[nH]c3nc2-c2ccccc2)cc(Cl)n1
InChIInChI=1S/C22H16ClF3N4O/c1-12-9-14(10-17(23)27-12)19-18(13-5-3-2-4-6-13)30-21-20(29-19)16(31)11-15(28-21)7-8-22(24,25)26/h2-6,9-11H,7-8H2,1H3,(H,28,30,31)
InChIKeyNLEHQAUPYABDCA-UHFFFAOYSA-N
MW444.84 g/mol
LogP5.50
Rot. Bonds4

About 2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-6-(3,3,3-trifluoropropyl)-5H-pyrido[2,3-b]pyrazin-8-one

2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-6-(3,3,3-trifluoropropyl)-5H-pyrido[2,3-b]pyrazin-8-one (PubChem CID 154657065) has the molecular formula C22H16ClF3N4O and a molecular weight of 444.84 g/mol. Its IUPAC name is 2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-6-(3,3,3-trifluoropropyl)-5H-pyrido[2,3-b]pyrazin-8-one.

Molecular Properties

Compound Name2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-6-(3,3,3-trifluoropropyl)-5H-pyrido[2,3-b]pyrazin-8-one
PubChem CID154657065
Molecular FormulaC22H16ClF3N4O
Molecular Weight444.84 g/mol
Exact Mass444.10
IUPAC Name2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-6-(3,3,3-trifluoropropyl)-5H-pyrido[2,3-b]pyrazin-8-one
SMILESCc1cc(-c2nc3c(=O)cc(CCC(F)(F)F)[nH]c3nc2-c2ccccc2)cc(Cl)n1
InChIInChI=1S/C22H16ClF3N4O/c1-12-9-14(10-17(23)27-12)19-18(13-5-3-2-4-6-13)30-21-20(29-19)16(31)11-15(28-21)7-8-22(24,25)26/h2-6,9-11H,7-8H2,1H3,(H,28,30,31)
InChIKeyNLEHQAUPYABDCA-UHFFFAOYSA-N
XLogP5.50
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.84
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-6-(3,3,3-trifluoropropyl)-5H-pyrido[2,3-b]pyrazin-8-one?
The IUPAC name of 2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-6-(3,3,3-trifluoropropyl)-5H-pyrido[2,3-b]pyrazin-8-one (CID 154657065) is 2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-6-(3,3,3-trifluoropropyl)-5H-pyrido[2,3-b]pyrazin-8-one.
What is the SMILES notation for 2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-6-(3,3,3-trifluoropropyl)-5H-pyrido[2,3-b]pyrazin-8-one?
The canonical SMILES for 2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-6-(3,3,3-trifluoropropyl)-5H-pyrido[2,3-b]pyrazin-8-one is Cc1cc(-c2nc3c(=O)cc(CCC(F)(F)F)[nH]c3nc2-c2ccccc2)cc(Cl)n1.
What is the InChIKey of 2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-6-(3,3,3-trifluoropropyl)-5H-pyrido[2,3-b]pyrazin-8-one?
The InChIKey is NLEHQAUPYABDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N4O/c1-12-9-14(10-17(23)27-12)19-18(13-5-3-2-4-6-13)30-21-20(29-19)16(31)11-15(28-21)7-8-22(24,25)26/h2-6,9-11H,7-8H2,1H3,(H,28,30,31).
What are the key properties of 2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-6-(3,3,3-trifluoropropyl)-5H-pyrido[2,3-b]pyrazin-8-one?
2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-6-(3,3,3-trifluoropropyl)-5H-pyrido[2,3-b]pyrazin-8-one has a molecular weight of 444.84 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-6-(3,3,3-trifluoropropyl)-5H-pyrido[2,3-b]pyrazin-8-one is sourced from PubChem (CID 154657065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).