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

C26H19F4N5O — CID 169251799

IUPAC5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-cyclopropyloxy-3-fluorobenzonitrile
SMILESN#Cc1cc(N(CC(F)(F)F)c2ccc(-c3ccc4nc(N)cnc4c3)cc2)cc(F)c1OC1CC1
InChIInChI=1S/C26H19F4N5O/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/h1-5,8-11,13,20H,6-7,14H2,(H2,32,34)
InChIKeyCGJSPWROKHTONN-UHFFFAOYSA-N
MW493.46 g/mol
LogP6.13
Rot. Bonds6

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

5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-cyclopropyloxy-3-fluorobenzonitrile (PubChem CID 169251799) has the molecular formula C26H19F4N5O and a molecular weight of 493.46 g/mol. Its IUPAC name is 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-cyclopropyloxy-3-fluorobenzonitrile.

Molecular Properties

Compound Name5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-cyclopropyloxy-3-fluorobenzonitrile
PubChem CID169251799
Molecular FormulaC26H19F4N5O
Molecular Weight493.46 g/mol
Exact Mass493.15
IUPAC Name5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-cyclopropyloxy-3-fluorobenzonitrile
SMILESN#Cc1cc(N(CC(F)(F)F)c2ccc(-c3ccc4nc(N)cnc4c3)cc2)cc(F)c1OC1CC1
InChIInChI=1S/C26H19F4N5O/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/h1-5,8-11,13,20H,6-7,14H2,(H2,32,34)
InChIKeyCGJSPWROKHTONN-UHFFFAOYSA-N
XLogP6.13
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.46
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-cyclopropyloxy-3-fluorobenzonitrile (CID 169251799) is 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-cyclopropyloxy-3-fluorobenzonitrile.
What is the SMILES notation for 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-cyclopropyloxy-3-fluorobenzonitrile?
The canonical SMILES for 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-cyclopropyloxy-3-fluorobenzonitrile is 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?
The InChIKey is CGJSPWROKHTONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N5O/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/h1-5,8-11,13,20H,6-7,14H2,(H2,32,34).
What are the key properties of 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-cyclopropyloxy-3-fluorobenzonitrile?
5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2,2-trifluoroethyl)anilino]-2-cyclopropyloxy-3-fluorobenzonitrile has a molecular weight of 493.46 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 169251799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).