[[6-[4-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium

C24H18ClF3N5O3S+ — CID 169251864

IUPAC[[6-[4-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium
SMILESC[N+](O)(S)Nc1cnc2cc(-c3ccc(Oc4cc(Cl)c(OCC(F)(F)F)c(C#N)c4)cc3)ccc2n1
InChIInChI=1S/C24H18ClF3N5O3S/c1-33(34,37)32-22-12-30-21-9-15(4-7-20(21)31-22)14-2-5-17(6-3-14)36-18-8-16(11-29)23(19(25)10-18)35-13-24(26,27)28/h2-10,12,34,37H,13H2,1H3,(H,31,32)/q+1
InChIKeyNPBRZSQOJLJRNA-UHFFFAOYSA-N
MW548.95 g/mol
LogP6.56
Rot. Bonds7

About [[6-[4-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium

[[6-[4-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium (PubChem CID 169251864) has the molecular formula C24H18ClF3N5O3S+ and a molecular weight of 548.95 g/mol. Its IUPAC name is [[6-[4-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium.

Molecular Properties

Compound Name[[6-[4-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium
PubChem CID169251864
Molecular FormulaC24H18ClF3N5O3S+
Molecular Weight548.95 g/mol
Exact Mass548.08
IUPAC Name[[6-[4-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium
SMILESC[N+](O)(S)Nc1cnc2cc(-c3ccc(Oc4cc(Cl)c(OCC(F)(F)F)c(C#N)c4)cc3)ccc2n1
InChIInChI=1S/C24H18ClF3N5O3S/c1-33(34,37)32-22-12-30-21-9-15(4-7-20(21)31-22)14-2-5-17(6-3-14)36-18-8-16(11-29)23(19(25)10-18)35-13-24(26,27)28/h2-10,12,34,37H,13H2,1H3,(H,31,32)/q+1
InChIKeyNPBRZSQOJLJRNA-UHFFFAOYSA-N
XLogP6.56
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.95
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [[6-[4-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[6-[4-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium?
The IUPAC name of [[6-[4-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium (CID 169251864) is [[6-[4-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium.
What is the SMILES notation for [[6-[4-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium?
The canonical SMILES for [[6-[4-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium is C[N+](O)(S)Nc1cnc2cc(-c3ccc(Oc4cc(Cl)c(OCC(F)(F)F)c(C#N)c4)cc3)ccc2n1.
What is the InChIKey of [[6-[4-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium?
The InChIKey is NPBRZSQOJLJRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N5O3S/c1-33(34,37)32-22-12-30-21-9-15(4-7-20(21)31-22)14-2-5-17(6-3-14)36-18-8-16(11-29)23(19(25)10-18)35-13-24(26,27)28/h2-10,12,34,37H,13H2,1H3,(H,31,32)/q+1.
What are the key properties of [[6-[4-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium?
[[6-[4-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium has a molecular weight of 548.95 g/mol, XLogP of 6.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-[4-[3-chloro-5-cyano-4-(2,2,2-trifluoroethoxy)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium is sourced from PubChem (CID 169251864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).