6-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]-1H-quinolin-4-one

C22H13F4N5O2 — CID 165401337

IUPAC6-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]-1H-quinolin-4-one
SMILESCc1c(-c2nc3cnc(-c4ccc(OC(F)(F)F)cc4)cn3n2)[nH]c2ccc(F)cc2c1=O
InChIInChI=1S/C22H13F4N5O2/c1-11-19(28-16-7-4-13(23)8-15(16)20(11)32)21-29-18-9-27-17(10-31(18)30-21)12-2-5-14(6-3-12)33-22(24,25)26/h2-10H,1H3,(H,28,32)
InChIKeyVLFLDLBEPCZTHZ-UHFFFAOYSA-N
MW455.37 g/mol
LogP4.65
Rot. Bonds3

About 6-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]-1H-quinolin-4-one

6-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]-1H-quinolin-4-one (PubChem CID 165401337) has the molecular formula C22H13F4N5O2 and a molecular weight of 455.37 g/mol. Its IUPAC name is 6-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]-1H-quinolin-4-one
PubChem CID165401337
Molecular FormulaC22H13F4N5O2
Molecular Weight455.37 g/mol
Exact Mass455.10
IUPAC Name6-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]-1H-quinolin-4-one
SMILESCc1c(-c2nc3cnc(-c4ccc(OC(F)(F)F)cc4)cn3n2)[nH]c2ccc(F)cc2c1=O
InChIInChI=1S/C22H13F4N5O2/c1-11-19(28-16-7-4-13(23)8-15(16)20(11)32)21-29-18-9-27-17(10-31(18)30-21)12-2-5-14(6-3-12)33-22(24,25)26/h2-10H,1H3,(H,28,32)
InChIKeyVLFLDLBEPCZTHZ-UHFFFAOYSA-N
XLogP4.65
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.37
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]-1H-quinolin-4-one?
The IUPAC name of 6-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]-1H-quinolin-4-one (CID 165401337) is 6-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]-1H-quinolin-4-one.
What is the SMILES notation for 6-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]-1H-quinolin-4-one?
The canonical SMILES for 6-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]-1H-quinolin-4-one is Cc1c(-c2nc3cnc(-c4ccc(OC(F)(F)F)cc4)cn3n2)[nH]c2ccc(F)cc2c1=O.
What is the InChIKey of 6-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]-1H-quinolin-4-one?
The InChIKey is VLFLDLBEPCZTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F4N5O2/c1-11-19(28-16-7-4-13(23)8-15(16)20(11)32)21-29-18-9-27-17(10-31(18)30-21)12-2-5-14(6-3-12)33-22(24,25)26/h2-10H,1H3,(H,28,32).
What are the key properties of 6-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]-1H-quinolin-4-one?
6-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]-1H-quinolin-4-one has a molecular weight of 455.37 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-methyl-2-[6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrazin-2-yl]-1H-quinolin-4-one is sourced from PubChem (CID 165401337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).