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

C28H25F2N5O — CID 169252260

IUPAC5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2-difluoroethyl)anilino]-2-cyclopropyloxy-3-ethylbenzonitrile
SMILESCCc1cc(N(CC(F)F)c2ccc(-c3ccc4nc(N)cnc4c3)cc2)cc(C#N)c1OC1CC1
InChIInChI=1S/C28H25F2N5O/c1-2-17-11-22(12-20(14-31)28(17)36-23-8-9-23)35(16-26(29)30)21-6-3-18(4-7-21)19-5-10-24-25(13-19)33-15-27(32)34-24/h3-7,10-13,15,23,26H,2,8-9,16H2,1H3,(H2,32,34)
InChIKeySVKGXQMXVYLUBS-UHFFFAOYSA-N
MW485.54 g/mol
LogP6.26
Rot. Bonds8

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

5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2-difluoroethyl)anilino]-2-cyclopropyloxy-3-ethylbenzonitrile (PubChem CID 169252260) has the molecular formula C28H25F2N5O and a molecular weight of 485.54 g/mol. Its IUPAC name is 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2-difluoroethyl)anilino]-2-cyclopropyloxy-3-ethylbenzonitrile.

Molecular Properties

Compound Name5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2-difluoroethyl)anilino]-2-cyclopropyloxy-3-ethylbenzonitrile
PubChem CID169252260
Molecular FormulaC28H25F2N5O
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2-difluoroethyl)anilino]-2-cyclopropyloxy-3-ethylbenzonitrile
SMILESCCc1cc(N(CC(F)F)c2ccc(-c3ccc4nc(N)cnc4c3)cc2)cc(C#N)c1OC1CC1
InChIInChI=1S/C28H25F2N5O/c1-2-17-11-22(12-20(14-31)28(17)36-23-8-9-23)35(16-26(29)30)21-6-3-18(4-7-21)19-5-10-24-25(13-19)33-15-27(32)34-24/h3-7,10-13,15,23,26H,2,8-9,16H2,1H3,(H2,32,34)
InChIKeySVKGXQMXVYLUBS-UHFFFAOYSA-N
XLogP6.26
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 56.26
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-difluoroethyl)anilino]-2-cyclopropyloxy-3-ethylbenzonitrile?
The IUPAC name of 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2-difluoroethyl)anilino]-2-cyclopropyloxy-3-ethylbenzonitrile (CID 169252260) is 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2-difluoroethyl)anilino]-2-cyclopropyloxy-3-ethylbenzonitrile.
What is the SMILES notation for 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2-difluoroethyl)anilino]-2-cyclopropyloxy-3-ethylbenzonitrile?
The canonical SMILES for 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2-difluoroethyl)anilino]-2-cyclopropyloxy-3-ethylbenzonitrile is CCc1cc(N(CC(F)F)c2ccc(-c3ccc4nc(N)cnc4c3)cc2)cc(C#N)c1OC1CC1.
What is the InChIKey of 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2-difluoroethyl)anilino]-2-cyclopropyloxy-3-ethylbenzonitrile?
The InChIKey is SVKGXQMXVYLUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O/c1-2-17-11-22(12-20(14-31)28(17)36-23-8-9-23)35(16-26(29)30)21-6-3-18(4-7-21)19-5-10-24-25(13-19)33-15-27(32)34-24/h3-7,10-13,15,23,26H,2,8-9,16H2,1H3,(H2,32,34).
What are the key properties of 5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2-difluoroethyl)anilino]-2-cyclopropyloxy-3-ethylbenzonitrile?
5-[4-(2-aminoquinoxalin-6-yl)-N-(2,2-difluoroethyl)anilino]-2-cyclopropyloxy-3-ethylbenzonitrile has a molecular weight of 485.54 g/mol, XLogP of 6.26, 8 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-difluoroethyl)anilino]-2-cyclopropyloxy-3-ethylbenzonitrile is sourced from PubChem (CID 169252260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).