[[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium

C26H21F3N5O3S+ — CID 169251881

IUPAC[[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium
SMILESC[N+](O)(S)Nc1cnc2cc(-c3ccc(Oc4cc(C#N)c(OC5CC5)c(C(F)(F)F)c4)cc3)ccc2n1
InChIInChI=1S/C26H21F3N5O3S/c1-34(35,38)33-24-14-31-23-11-16(4-9-22(23)32-24)15-2-5-18(6-3-15)36-20-10-17(13-30)25(37-19-7-8-19)21(12-20)26(27,28)29/h2-6,9-12,14,19,35,38H,7-8H2,1H3,(H,32,33)/q+1
InChIKeyZGPJODONORFLOB-UHFFFAOYSA-N
MW540.55 g/mol
LogP6.53
Rot. Bonds7

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

[[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium (PubChem CID 169251881) has the molecular formula C26H21F3N5O3S+ and a molecular weight of 540.55 g/mol. Its IUPAC name is [[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium.

Molecular Properties

Compound Name[[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium
PubChem CID169251881
Molecular FormulaC26H21F3N5O3S+
Molecular Weight540.55 g/mol
Exact Mass540.13
IUPAC Name[[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium
SMILESC[N+](O)(S)Nc1cnc2cc(-c3ccc(Oc4cc(C#N)c(OC5CC5)c(C(F)(F)F)c4)cc3)ccc2n1
InChIInChI=1S/C26H21F3N5O3S/c1-34(35,38)33-24-14-31-23-11-16(4-9-22(23)32-24)15-2-5-18(6-3-15)36-20-10-17(13-30)25(37-19-7-8-19)21(12-20)26(27,28)29/h2-6,9-12,14,19,35,38H,7-8H2,1H3,(H,32,33)/q+1
InChIKeyZGPJODONORFLOB-UHFFFAOYSA-N
XLogP6.53
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.55
LogP ≤ 56.53
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'}

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Frequently Asked Questions

What is the IUPAC name of [[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium?
The IUPAC name of [[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium (CID 169251881) is [[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium.
What is the SMILES notation for [[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium?
The canonical SMILES for [[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium is C[N+](O)(S)Nc1cnc2cc(-c3ccc(Oc4cc(C#N)c(OC5CC5)c(C(F)(F)F)c4)cc3)ccc2n1.
What is the InChIKey of [[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium?
The InChIKey is ZGPJODONORFLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N5O3S/c1-34(35,38)33-24-14-31-23-11-16(4-9-22(23)32-24)15-2-5-18(6-3-15)36-20-10-17(13-30)25(37-19-7-8-19)21(12-20)26(27,28)29/h2-6,9-12,14,19,35,38H,7-8H2,1H3,(H,32,33)/q+1.
What are the key properties of [[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium?
[[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium has a molecular weight of 540.55 g/mol, XLogP of 6.53, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-[4-[3-cyano-4-cyclopropyloxy-5-(trifluoromethyl)phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium is sourced from PubChem (CID 169251881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).