2-(2-fluoro-3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethyl methanesulfonate

C27H30FN5O6S — CID 126735671

About 2-(2-fluoro-3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethyl methanesulfonate

2-(2-fluoro-3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethyl methanesulfonate (PubChem CID 126735671) has the molecular formula C27H30FN5O6S and a molecular weight of 571.63 g/mol. Its IUPAC name is 2-(2-fluoro-3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-(2-fluoro-3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethyl methanesulfonate
• PubChem CID: 126735671
• Molecular Formula: C27H30FN5O6S
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.19
• IUPAC Name: 2-(2-fluoro-3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethyl methanesulfonate
• SMILES: COc1cc(OC)c(F)c(N(CCOS(C)(=O)=O)c2ccc3ncc(-c4cnn(C5CCCCO5)c4)nc3c2)c1
• InChI: InChI=1S/C27H30FN5O6S/c1-36-20-13-24(27(28)25(14-20)37-2)32(9-11-39-40(3,34)35)19-7-8-21-22(12-19)31-23(16-29-21)18-15-30-33(17-18)26-6-4-5-10-38-26/h7-8,12-17,26H,4-6,9-11H2,1-3H3
• InChIKey: WWKUEGYSYVVWBT-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 117.90 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethyl methanesulfonate?

The IUPAC name of 2-(2-fluoro-3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethyl methanesulfonate (CID 126735671) is 2-(2-fluoro-3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethyl methanesulfonate.

What is the SMILES notation for 2-(2-fluoro-3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethyl methanesulfonate?

The canonical SMILES for 2-(2-fluoro-3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethyl methanesulfonate is COc1cc(OC)c(F)c(N(CCOS(C)(=O)=O)c2ccc3ncc(-c4cnn(C5CCCCO5)c4)nc3c2)c1.

What is the InChIKey of 2-(2-fluoro-3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethyl methanesulfonate?

The InChIKey is WWKUEGYSYVVWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O6S/c1-36-20-13-24(27(28)25(14-20)37-2)32(9-11-39-40(3,34)35)19-7-8-21-22(12-19)31-23(16-29-21)18-15-30-33(17-18)26-6-4-5-10-38-26/h7-8,12-17,26H,4-6,9-11H2,1-3H3.

What are the key properties of 2-(2-fluoro-3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethyl methanesulfonate?

2-(2-fluoro-3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethyl methanesulfonate has a molecular weight of 571.63 g/mol, XLogP of 4.46, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-fluoro-3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethyl methanesulfonate is sourced from PubChem (CID 126735671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).