8-[5-(difluoromethyl)-3-pyridinyl]-4-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline

C21H19F2N5O — CID 164618247

IUPAC8-[5-(difluoromethyl)-3-pyridinyl]-4-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCc1nc2ccc(-c3cncc(C(F)F)c3)cc2n2c(C3CCOCC3)nnc12
InChIInChI=1S/C21H19F2N5O/c1-12-20-26-27-21(13-4-6-29-7-5-13)28(20)18-9-14(2-3-17(18)25-12)15-8-16(19(22)23)11-24-10-15/h2-3,8-11,13,19H,4-7H2,1H3
InChIKeyMGWKNFSOFRTXCS-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.48
Rot. Bonds3

About 8-[5-(difluoromethyl)-3-pyridinyl]-4-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline

8-[5-(difluoromethyl)-3-pyridinyl]-4-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline (PubChem CID 164618247) has the molecular formula C21H19F2N5O and a molecular weight of 395.41 g/mol. Its IUPAC name is 8-[5-(difluoromethyl)-3-pyridinyl]-4-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline.

Molecular Properties

Compound Name8-[5-(difluoromethyl)-3-pyridinyl]-4-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline
PubChem CID164618247
Molecular FormulaC21H19F2N5O
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Name8-[5-(difluoromethyl)-3-pyridinyl]-4-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline
SMILESCc1nc2ccc(-c3cncc(C(F)F)c3)cc2n2c(C3CCOCC3)nnc12
InChIInChI=1S/C21H19F2N5O/c1-12-20-26-27-21(13-4-6-29-7-5-13)28(20)18-9-14(2-3-17(18)25-12)15-8-16(19(22)23)11-24-10-15/h2-3,8-11,13,19H,4-7H2,1H3
InChIKeyMGWKNFSOFRTXCS-UHFFFAOYSA-N
XLogP4.48
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[5-(difluoromethyl)-3-pyridinyl]-4-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline?
The IUPAC name of 8-[5-(difluoromethyl)-3-pyridinyl]-4-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline (CID 164618247) is 8-[5-(difluoromethyl)-3-pyridinyl]-4-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline.
What is the SMILES notation for 8-[5-(difluoromethyl)-3-pyridinyl]-4-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline?
The canonical SMILES for 8-[5-(difluoromethyl)-3-pyridinyl]-4-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline is Cc1nc2ccc(-c3cncc(C(F)F)c3)cc2n2c(C3CCOCC3)nnc12.
What is the InChIKey of 8-[5-(difluoromethyl)-3-pyridinyl]-4-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline?
The InChIKey is MGWKNFSOFRTXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O/c1-12-20-26-27-21(13-4-6-29-7-5-13)28(20)18-9-14(2-3-17(18)25-12)15-8-16(19(22)23)11-24-10-15/h2-3,8-11,13,19H,4-7H2,1H3.
What are the key properties of 8-[5-(difluoromethyl)-3-pyridinyl]-4-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline?
8-[5-(difluoromethyl)-3-pyridinyl]-4-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline has a molecular weight of 395.41 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(difluoromethyl)-3-pyridinyl]-4-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline is sourced from PubChem (CID 164618247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).