5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate

C29H30ClF3N5O3S- — CID 169251973

IUPAC5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate
SMILESCC.CS(=O)[O-].Cc1cc(N(CC(F)(F)F)c2ccc(-c3ccc4nc(N)cnc4c3)cc2)cc(C#N)c1OCCCl
InChIInChI=1S/C26H21ClF3N5O.C2H6.CH4O2S/c1-16-10-21(11-19(13-31)25(16)36-9-8-27)35(15-26(28,29)30)20-5-2-17(3-6-20)18-4-7-22-23(12-18)33-14-24(32)34-22;1-2;1-4(2)3/h2-7,10-12,14H,8-9,15H2,1H3,(H2,32,34);1-2H3;1H3,(H,2,3)/p-1
InChIKeyJQDLJQYZPIAFBW-UHFFFAOYSA-M
MW621.11 g/mol
LogP6.90
Rot. Bonds7

About 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate

5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate (PubChem CID 169251973) has the molecular formula C29H30ClF3N5O3S- and a molecular weight of 621.11 g/mol. Its IUPAC name is 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate.

Molecular Properties

Compound Name5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate
PubChem CID169251973
Molecular FormulaC29H30ClF3N5O3S-
Molecular Weight621.11 g/mol
Exact Mass620.17
IUPAC Name5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate
SMILESCC.CS(=O)[O-].Cc1cc(N(CC(F)(F)F)c2ccc(-c3ccc4nc(N)cnc4c3)cc2)cc(C#N)c1OCCCl
InChIInChI=1S/C26H21ClF3N5O.C2H6.CH4O2S/c1-16-10-21(11-19(13-31)25(16)36-9-8-27)35(15-26(28,29)30)20-5-2-17(3-6-20)18-4-7-22-23(12-18)33-14-24(32)34-22;1-2;1-4(2)3/h2-7,10-12,14H,8-9,15H2,1H3,(H2,32,34);1-2H3;1H3,(H,2,3)/p-1
InChIKeyJQDLJQYZPIAFBW-UHFFFAOYSA-M
XLogP6.90
TPSA128.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.11
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate?
The IUPAC name of 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate (CID 169251973) is 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate.
What is the SMILES notation for 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate?
The canonical SMILES for 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate is CC.CS(=O)[O-].Cc1cc(N(CC(F)(F)F)c2ccc(-c3ccc4nc(N)cnc4c3)cc2)cc(C#N)c1OCCCl.
What is the InChIKey of 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate?
The InChIKey is JQDLJQYZPIAFBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H21ClF3N5O.C2H6.CH4O2S/c1-16-10-21(11-19(13-31)25(16)36-9-8-27)35(15-26(28,29)30)20-5-2-17(3-6-20)18-4-7-22-23(12-18)33-14-24(32)34-22;1-2;1-4(2)3/h2-7,10-12,14H,8-9,15H2,1H3,(H2,32,34);1-2H3;1H3,(H,2,3)/p-1.
What are the key properties of 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate?
5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate has a molecular weight of 621.11 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-(2-chloroethoxy)-3-methylbenzonitrile;ethane;methanesulfinate is sourced from PubChem (CID 169251973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).