2-[6-fluoro-4-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indol-1-yl]ethanol

C23H20F5N5O — CID 146302073

IUPAC2-[6-fluoro-4-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indol-1-yl]ethanol
SMILESCc1nnc2n1-c1c(cc(F)c(-c3cc(F)cc4c3ccn4CCO)c1C(F)(F)F)NC2(C)C
InChIInChI=1S/C23H20F5N5O/c1-11-30-31-21-22(2,3)29-16-10-15(25)18(19(23(26,27)28)20(16)33(11)21)14-8-12(24)9-17-13(14)4-5-32(17)6-7-34/h4-5,8-10,29,34H,6-7H2,1-3H3
InChIKeyQCROBHCYSWTYSG-UHFFFAOYSA-N
MW477.44 g/mol
LogP5.15
Rot. Bonds3

About 2-[6-fluoro-4-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indol-1-yl]ethanol

2-[6-fluoro-4-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indol-1-yl]ethanol (PubChem CID 146302073) has the molecular formula C23H20F5N5O and a molecular weight of 477.44 g/mol. Its IUPAC name is 2-[6-fluoro-4-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indol-1-yl]ethanol.

Molecular Properties

Compound Name2-[6-fluoro-4-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indol-1-yl]ethanol
PubChem CID146302073
Molecular FormulaC23H20F5N5O
Molecular Weight477.44 g/mol
Exact Mass477.16
IUPAC Name2-[6-fluoro-4-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indol-1-yl]ethanol
SMILESCc1nnc2n1-c1c(cc(F)c(-c3cc(F)cc4c3ccn4CCO)c1C(F)(F)F)NC2(C)C
InChIInChI=1S/C23H20F5N5O/c1-11-30-31-21-22(2,3)29-16-10-15(25)18(19(23(26,27)28)20(16)33(11)21)14-8-12(24)9-17-13(14)4-5-32(17)6-7-34/h4-5,8-10,29,34H,6-7H2,1-3H3
InChIKeyQCROBHCYSWTYSG-UHFFFAOYSA-N
XLogP5.15
TPSA67.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.44
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[6-fluoro-4-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indol-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-4-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indol-1-yl]ethanol?
The IUPAC name of 2-[6-fluoro-4-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indol-1-yl]ethanol (CID 146302073) is 2-[6-fluoro-4-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indol-1-yl]ethanol.
What is the SMILES notation for 2-[6-fluoro-4-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indol-1-yl]ethanol?
The canonical SMILES for 2-[6-fluoro-4-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indol-1-yl]ethanol is Cc1nnc2n1-c1c(cc(F)c(-c3cc(F)cc4c3ccn4CCO)c1C(F)(F)F)NC2(C)C.
What is the InChIKey of 2-[6-fluoro-4-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indol-1-yl]ethanol?
The InChIKey is QCROBHCYSWTYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F5N5O/c1-11-30-31-21-22(2,3)29-16-10-15(25)18(19(23(26,27)28)20(16)33(11)21)14-8-12(24)9-17-13(14)4-5-32(17)6-7-34/h4-5,8-10,29,34H,6-7H2,1-3H3.
What are the key properties of 2-[6-fluoro-4-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indol-1-yl]ethanol?
2-[6-fluoro-4-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indol-1-yl]ethanol has a molecular weight of 477.44 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-4-[7-fluoro-1,4,4-trimethyl-9-(trifluoromethyl)-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]indol-1-yl]ethanol is sourced from PubChem (CID 146302073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).