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

C27H24F3N6O3S- — CID 169251960

IUPAC2-cyclopropyloxy-5-[4-[2-(methylamino)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)anilino]pyridine-3-carbonitrile;methanesulfinate
SMILESCNc1cnc2cc(-c3ccc(N(CC(F)(F)F)c4cnc(OC5CC5)c(C#N)c4)cc3)ccc2n1.CS(=O)[O-]
InChIInChI=1S/C26H21F3N6O.CH4O2S/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;1-4(2)3/h2-6,9-11,13-14,21H,7-8,15H2,1H3,(H,31,34);1H3,(H,2,3)/p-1
InChIKeyARBVIJINEPHSTG-UHFFFAOYSA-M
MW569.59 g/mol
LogP5.34
Rot. Bonds7

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

2-cyclopropyloxy-5-[4-[2-(methylamino)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)anilino]pyridine-3-carbonitrile;methanesulfinate (PubChem CID 169251960) has the molecular formula C27H24F3N6O3S- and a molecular weight of 569.59 g/mol. Its IUPAC name is 2-cyclopropyloxy-5-[4-[2-(methylamino)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)anilino]pyridine-3-carbonitrile;methanesulfinate.

Molecular Properties

Compound Name2-cyclopropyloxy-5-[4-[2-(methylamino)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)anilino]pyridine-3-carbonitrile;methanesulfinate
PubChem CID169251960
Molecular FormulaC27H24F3N6O3S-
Molecular Weight569.59 g/mol
Exact Mass569.16
IUPAC Name2-cyclopropyloxy-5-[4-[2-(methylamino)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)anilino]pyridine-3-carbonitrile;methanesulfinate
SMILESCNc1cnc2cc(-c3ccc(N(CC(F)(F)F)c4cnc(OC5CC5)c(C#N)c4)cc3)ccc2n1.CS(=O)[O-]
InChIInChI=1S/C26H21F3N6O.CH4O2S/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;1-4(2)3/h2-6,9-11,13-14,21H,7-8,15H2,1H3,(H,31,34);1H3,(H,2,3)/p-1
InChIKeyARBVIJINEPHSTG-UHFFFAOYSA-M
XLogP5.34
TPSA127.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.59
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;methanesulfinate?
The IUPAC name of 2-cyclopropyloxy-5-[4-[2-(methylamino)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)anilino]pyridine-3-carbonitrile;methanesulfinate (CID 169251960) is 2-cyclopropyloxy-5-[4-[2-(methylamino)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)anilino]pyridine-3-carbonitrile;methanesulfinate.
What is the SMILES notation for 2-cyclopropyloxy-5-[4-[2-(methylamino)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)anilino]pyridine-3-carbonitrile;methanesulfinate?
The canonical SMILES for 2-cyclopropyloxy-5-[4-[2-(methylamino)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)anilino]pyridine-3-carbonitrile;methanesulfinate is CNc1cnc2cc(-c3ccc(N(CC(F)(F)F)c4cnc(OC5CC5)c(C#N)c4)cc3)ccc2n1.CS(=O)[O-].
What is the InChIKey of 2-cyclopropyloxy-5-[4-[2-(methylamino)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)anilino]pyridine-3-carbonitrile;methanesulfinate?
The InChIKey is ARBVIJINEPHSTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H21F3N6O.CH4O2S/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;1-4(2)3/h2-6,9-11,13-14,21H,7-8,15H2,1H3,(H,31,34);1H3,(H,2,3)/p-1.
What are the key properties of 2-cyclopropyloxy-5-[4-[2-(methylamino)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)anilino]pyridine-3-carbonitrile;methanesulfinate?
2-cyclopropyloxy-5-[4-[2-(methylamino)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)anilino]pyridine-3-carbonitrile;methanesulfinate has a molecular weight of 569.59 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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;methanesulfinate is sourced from PubChem (CID 169251960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).