N-ethoxy-3-fluoro-2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]benzamide

C23H19FN4O2S — CID 91130829

About N-ethoxy-3-fluoro-2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]benzamide

N-ethoxy-3-fluoro-2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]benzamide (PubChem CID 91130829) has the molecular formula C23H19FN4O2S and a molecular weight of 434.50 g/mol. Its IUPAC name is N-ethoxy-3-fluoro-2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]benzamide.

Molecular Properties

• Compound Name: N-ethoxy-3-fluoro-2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]benzamide
• PubChem CID: 91130829
• Molecular Formula: C23H19FN4O2S
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.12
• IUPAC Name: N-ethoxy-3-fluoro-2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]benzamide
• SMILES: CCONC(=O)c1cccc(F)c1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1
• InChI: InChI=1S/C23H19FN4O2S/c1-2-30-28-23(29)18-7-5-8-19(24)22(18)31-16-10-11-17-20(26-27-21(17)14-16)12-9-15-6-3-4-13-25-15/h3-14H,2H2,1H3,(H,26,27)(H,28,29)
• InChIKey: FVRWQLVTPLDITO-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethoxy-3-fluoro-2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]benzamide?

The IUPAC name of N-ethoxy-3-fluoro-2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]benzamide (CID 91130829) is N-ethoxy-3-fluoro-2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]benzamide.

What is the SMILES notation for N-ethoxy-3-fluoro-2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]benzamide?

The canonical SMILES for N-ethoxy-3-fluoro-2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]benzamide is CCONC(=O)c1cccc(F)c1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1.

What is the InChIKey of N-ethoxy-3-fluoro-2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]benzamide?

The InChIKey is FVRWQLVTPLDITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2S/c1-2-30-28-23(29)18-7-5-8-19(24)22(18)31-16-10-11-17-20(26-27-21(17)14-16)12-9-15-6-3-4-13-25-15/h3-14H,2H2,1H3,(H,26,27)(H,28,29).

What are the key properties of N-ethoxy-3-fluoro-2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]benzamide?

N-ethoxy-3-fluoro-2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]benzamide has a molecular weight of 434.50 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethoxy-3-fluoro-2-[[3-(2-pyridin-2-ylethenyl)-1H-indazol-6-yl]sulfanyl]benzamide is sourced from PubChem (CID 91130829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).