5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-cyclopropyloxy-3-fluorobenzonitrile;methanesulfinate

C27H22F4N5O3S- — CID 169251798

IUPAC5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-cyclopropyloxy-3-fluorobenzonitrile;methanesulfinate
SMILESCS(=O)[O-].N#Cc1cc(N(CC(F)(F)F)c2ccc(-c3ccc4nc(N)cnc4c3)cc2)cc(F)c1OC1CC1
InChIInChI=1S/C26H19F4N5O.CH4O2S/c27-21-11-19(9-17(12-31)25(21)36-20-6-7-20)35(14-26(28,29)30)18-4-1-15(2-5-18)16-3-8-22-23(10-16)33-13-24(32)34-22;1-4(2)3/h1-5,8-11,13,20H,6-7,14H2,(H2,32,34);1H3,(H,2,3)/p-1
InChIKeyUQSGBGDVNDWOME-UHFFFAOYSA-M
MW572.56 g/mol
LogP5.63
Rot. Bonds6

About 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-cyclopropyloxy-3-fluorobenzonitrile;methanesulfinate

5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-cyclopropyloxy-3-fluorobenzonitrile;methanesulfinate (PubChem CID 169251798) has the molecular formula C27H22F4N5O3S- and a molecular weight of 572.56 g/mol. Its IUPAC name is 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-cyclopropyloxy-3-fluorobenzonitrile;methanesulfinate.

Molecular Properties

Compound Name5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-cyclopropyloxy-3-fluorobenzonitrile;methanesulfinate
PubChem CID169251798
Molecular FormulaC27H22F4N5O3S-
Molecular Weight572.56 g/mol
Exact Mass572.14
IUPAC Name5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-cyclopropyloxy-3-fluorobenzonitrile;methanesulfinate
SMILESCS(=O)[O-].N#Cc1cc(N(CC(F)(F)F)c2ccc(-c3ccc4nc(N)cnc4c3)cc2)cc(F)c1OC1CC1
InChIInChI=1S/C26H19F4N5O.CH4O2S/c27-21-11-19(9-17(12-31)25(21)36-20-6-7-20)35(14-26(28,29)30)18-4-1-15(2-5-18)16-3-8-22-23(10-16)33-13-24(32)34-22;1-4(2)3/h1-5,8-11,13,20H,6-7,14H2,(H2,32,34);1H3,(H,2,3)/p-1
InChIKeyUQSGBGDVNDWOME-UHFFFAOYSA-M
XLogP5.63
TPSA128.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.56
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-cyclopropyloxy-3-fluorobenzonitrile;methanesulfinate?
The IUPAC name of 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-cyclopropyloxy-3-fluorobenzonitrile;methanesulfinate (CID 169251798) is 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-cyclopropyloxy-3-fluorobenzonitrile;methanesulfinate.
What is the SMILES notation for 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-cyclopropyloxy-3-fluorobenzonitrile;methanesulfinate?
The canonical SMILES for 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-cyclopropyloxy-3-fluorobenzonitrile;methanesulfinate is CS(=O)[O-].N#Cc1cc(N(CC(F)(F)F)c2ccc(-c3ccc4nc(N)cnc4c3)cc2)cc(F)c1OC1CC1.
What is the InChIKey of 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-cyclopropyloxy-3-fluorobenzonitrile;methanesulfinate?
The InChIKey is UQSGBGDVNDWOME-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H19F4N5O.CH4O2S/c27-21-11-19(9-17(12-31)25(21)36-20-6-7-20)35(14-26(28,29)30)18-4-1-15(2-5-18)16-3-8-22-23(10-16)33-13-24(32)34-22;1-4(2)3/h1-5,8-11,13,20H,6-7,14H2,(H2,32,34);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-cyclopropyloxy-3-fluorobenzonitrile;methanesulfinate?
5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-cyclopropyloxy-3-fluorobenzonitrile;methanesulfinate has a molecular weight of 572.56 g/mol, XLogP of 5.63, 6 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-cyclopropyloxy-3-fluorobenzonitrile;methanesulfinate is sourced from PubChem (CID 169251798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).