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

C23H21F4N5O — CID 146302023

IUPAC2-[4-[7-(difluoromethyl)-9-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-6-fluoroindol-1-yl]ethanol
SMILESCc1nnc2n1-c1c(cc(C(F)F)c(-c3cc(F)cc4c3ccn4CCO)c1F)NC2(C)C
InChIInChI=1S/C23H21F4N5O/c1-11-29-30-22-23(2,3)28-16-10-15(21(26)27)18(19(25)20(16)32(11)22)14-8-12(24)9-17-13(14)4-5-31(17)6-7-33/h4-5,8-10,21,28,33H,6-7H2,1-3H3
InChIKeyZZOZJKJXJTYQRP-UHFFFAOYSA-N
MW459.45 g/mol
LogP5.07
Rot. Bonds4

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

2-[4-[7-(difluoromethyl)-9-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-6-fluoroindol-1-yl]ethanol (PubChem CID 146302023) has the molecular formula C23H21F4N5O and a molecular weight of 459.45 g/mol. Its IUPAC name is 2-[4-[7-(difluoromethyl)-9-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-6-fluoroindol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[7-(difluoromethyl)-9-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-6-fluoroindol-1-yl]ethanol
PubChem CID146302023
Molecular FormulaC23H21F4N5O
Molecular Weight459.45 g/mol
Exact Mass459.17
IUPAC Name2-[4-[7-(difluoromethyl)-9-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-6-fluoroindol-1-yl]ethanol
SMILESCc1nnc2n1-c1c(cc(C(F)F)c(-c3cc(F)cc4c3ccn4CCO)c1F)NC2(C)C
InChIInChI=1S/C23H21F4N5O/c1-11-29-30-22-23(2,3)28-16-10-15(21(26)27)18(19(25)20(16)32(11)22)14-8-12(24)9-17-13(14)4-5-31(17)6-7-33/h4-5,8-10,21,28,33H,6-7H2,1-3H3
InChIKeyZZOZJKJXJTYQRP-UHFFFAOYSA-N
XLogP5.07
TPSA67.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.45
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(difluoromethyl)-9-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-6-fluoroindol-1-yl]ethanol?
The IUPAC name of 2-[4-[7-(difluoromethyl)-9-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-6-fluoroindol-1-yl]ethanol (CID 146302023) is 2-[4-[7-(difluoromethyl)-9-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-6-fluoroindol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[7-(difluoromethyl)-9-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-6-fluoroindol-1-yl]ethanol?
The canonical SMILES for 2-[4-[7-(difluoromethyl)-9-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-6-fluoroindol-1-yl]ethanol is Cc1nnc2n1-c1c(cc(C(F)F)c(-c3cc(F)cc4c3ccn4CCO)c1F)NC2(C)C.
What is the InChIKey of 2-[4-[7-(difluoromethyl)-9-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-6-fluoroindol-1-yl]ethanol?
The InChIKey is ZZOZJKJXJTYQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5O/c1-11-29-30-22-23(2,3)28-16-10-15(21(26)27)18(19(25)20(16)32(11)22)14-8-12(24)9-17-13(14)4-5-31(17)6-7-33/h4-5,8-10,21,28,33H,6-7H2,1-3H3.
What are the key properties of 2-[4-[7-(difluoromethyl)-9-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-6-fluoroindol-1-yl]ethanol?
2-[4-[7-(difluoromethyl)-9-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-6-fluoroindol-1-yl]ethanol has a molecular weight of 459.45 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-(difluoromethyl)-9-fluoro-1,4,4-trimethyl-5H-[1,2,4]triazolo[4,3-a]quinoxalin-8-yl]-6-fluoroindol-1-yl]ethanol is sourced from PubChem (CID 146302023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).