2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide

C22H21F3N6O4S — CID 71294195

IUPAC2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide
SMILESCOCCS(=O)(=O)Nc1nc2ccccc2nc1OC(c1ccc(-c2ccnn2C)nc1)C(F)(F)F
InChIInChI=1S/C22H21F3N6O4S/c1-31-18(9-10-27-31)17-8-7-14(13-26-17)19(22(23,24)25)35-21-20(30-36(32,33)12-11-34-2)28-15-5-3-4-6-16(15)29-21/h3-10,13,19H,11-12H2,1-2H3,(H,28,30)
InChIKeyVHAUTUMLWWWKNY-UHFFFAOYSA-N
MW522.51 g/mol
LogP3.50
Rot. Bonds9

About 2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide

2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide (PubChem CID 71294195) has the molecular formula C22H21F3N6O4S and a molecular weight of 522.51 g/mol. Its IUPAC name is 2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide
PubChem CID71294195
Molecular FormulaC22H21F3N6O4S
Molecular Weight522.51 g/mol
Exact Mass522.13
IUPAC Name2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide
SMILESCOCCS(=O)(=O)Nc1nc2ccccc2nc1OC(c1ccc(-c2ccnn2C)nc1)C(F)(F)F
InChIInChI=1S/C22H21F3N6O4S/c1-31-18(9-10-27-31)17-8-7-14(13-26-17)19(22(23,24)25)35-21-20(30-36(32,33)12-11-34-2)28-15-5-3-4-6-16(15)29-21/h3-10,13,19H,11-12H2,1-2H3,(H,28,30)
InChIKeyVHAUTUMLWWWKNY-UHFFFAOYSA-N
XLogP3.50
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide?
The IUPAC name of 2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide (CID 71294195) is 2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide.
What is the SMILES notation for 2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide?
The canonical SMILES for 2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide is COCCS(=O)(=O)Nc1nc2ccccc2nc1OC(c1ccc(-c2ccnn2C)nc1)C(F)(F)F.
What is the InChIKey of 2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide?
The InChIKey is VHAUTUMLWWWKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O4S/c1-31-18(9-10-27-31)17-8-7-14(13-26-17)19(22(23,24)25)35-21-20(30-36(32,33)12-11-34-2)28-15-5-3-4-6-16(15)29-21/h3-10,13,19H,11-12H2,1-2H3,(H,28,30).
What are the key properties of 2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide?
2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide has a molecular weight of 522.51 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[3-[2,2,2-trifluoro-1-[6-(2-methylpyrazol-3-yl)-3-pyridinyl]ethoxy]quinoxalin-2-yl]ethanesulfonamide is sourced from PubChem (CID 71294195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).