2-cyclopropyloxy-5-[4-[2-(methylamino)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)anilino]pyridine-3-carbonitrile

C26H21F3N6O — CID 169251961

IUPAC2-cyclopropyloxy-5-[4-[2-(methylamino)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)anilino]pyridine-3-carbonitrile
SMILESCNc1cnc2cc(-c3ccc(N(CC(F)(F)F)c4cnc(OC5CC5)c(C#N)c4)cc3)ccc2n1
InChIInChI=1S/C26H21F3N6O/c1-31-24-14-32-23-11-17(4-9-22(23)34-24)16-2-5-19(6-3-16)35(15-26(27,28)29)20-10-18(12-30)25(33-13-20)36-21-7-8-21/h2-6,9-11,13-14,21H,7-8,15H2,1H3,(H,31,34)
InChIKeyWNQDAPAHBKKZOB-UHFFFAOYSA-N
MW490.49 g/mol
LogP5.85
Rot. Bonds7

About 2-cyclopropyloxy-5-[4-[2-(methylamino)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)anilino]pyridine-3-carbonitrile

2-cyclopropyloxy-5-[4-[2-(methylamino)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)anilino]pyridine-3-carbonitrile (PubChem CID 169251961) has the molecular formula C26H21F3N6O and a molecular weight of 490.49 g/mol. Its IUPAC name is 2-cyclopropyloxy-5-[4-[2-(methylamino)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)anilino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-cyclopropyloxy-5-[4-[2-(methylamino)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)anilino]pyridine-3-carbonitrile
PubChem CID169251961
Molecular FormulaC26H21F3N6O
Molecular Weight490.49 g/mol
Exact Mass490.17
IUPAC Name2-cyclopropyloxy-5-[4-[2-(methylamino)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)anilino]pyridine-3-carbonitrile
SMILESCNc1cnc2cc(-c3ccc(N(CC(F)(F)F)c4cnc(OC5CC5)c(C#N)c4)cc3)ccc2n1
InChIInChI=1S/C26H21F3N6O/c1-31-24-14-32-23-11-17(4-9-22(23)34-24)16-2-5-19(6-3-16)35(15-26(27,28)29)20-10-18(12-30)25(33-13-20)36-21-7-8-21/h2-6,9-11,13-14,21H,7-8,15H2,1H3,(H,31,34)
InChIKeyWNQDAPAHBKKZOB-UHFFFAOYSA-N
XLogP5.85
TPSA86.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.49
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyloxy-5-[4-[2-(methylamino)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)anilino]pyridine-3-carbonitrile?
The IUPAC name of 2-cyclopropyloxy-5-[4-[2-(methylamino)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)anilino]pyridine-3-carbonitrile (CID 169251961) is 2-cyclopropyloxy-5-[4-[2-(methylamino)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)anilino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-cyclopropyloxy-5-[4-[2-(methylamino)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)anilino]pyridine-3-carbonitrile?
The canonical SMILES for 2-cyclopropyloxy-5-[4-[2-(methylamino)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)anilino]pyridine-3-carbonitrile is CNc1cnc2cc(-c3ccc(N(CC(F)(F)F)c4cnc(OC5CC5)c(C#N)c4)cc3)ccc2n1.
What is the InChIKey of 2-cyclopropyloxy-5-[4-[2-(methylamino)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)anilino]pyridine-3-carbonitrile?
The InChIKey is WNQDAPAHBKKZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O/c1-31-24-14-32-23-11-17(4-9-22(23)34-24)16-2-5-19(6-3-16)35(15-26(27,28)29)20-10-18(12-30)25(33-13-20)36-21-7-8-21/h2-6,9-11,13-14,21H,7-8,15H2,1H3,(H,31,34).
What are the key properties of 2-cyclopropyloxy-5-[4-[2-(methylamino)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)anilino]pyridine-3-carbonitrile?
2-cyclopropyloxy-5-[4-[2-(methylamino)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)anilino]pyridine-3-carbonitrile has a molecular weight of 490.49 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyloxy-5-[4-[2-(methylamino)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)anilino]pyridine-3-carbonitrile is sourced from PubChem (CID 169251961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).