3-fluoro-5-iodo-N-methyl-4-[6-methyl-3-[[(2S)-morpholin-2-yl]methyl]furo[2,3-b]pyridin-2-yl]benzamide

C21H21FIN3O3 — CID 166774980

About 3-fluoro-5-iodo-N-methyl-4-[6-methyl-3-[[(2S)-morpholin-2-yl]methyl]furo[2,3-b]pyridin-2-yl]benzamide

3-fluoro-5-iodo-N-methyl-4-[6-methyl-3-[[(2S)-morpholin-2-yl]methyl]furo[2,3-b]pyridin-2-yl]benzamide (PubChem CID 166774980) has the molecular formula C21H21FIN3O3 and a molecular weight of 509.32 g/mol. Its IUPAC name is 3-fluoro-5-iodo-N-methyl-4-[6-methyl-3-[[(2S)-morpholin-2-yl]methyl]furo[2,3-b]pyridin-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-5-iodo-N-methyl-4-[6-methyl-3-[[(2S)-morpholin-2-yl]methyl]furo[2,3-b]pyridin-2-yl]benzamide
• PubChem CID: 166774980
• Molecular Formula: C21H21FIN3O3
• Molecular Weight: 509.32 g/mol
• Exact Mass: 509.06
• IUPAC Name: 3-fluoro-5-iodo-N-methyl-4-[6-methyl-3-[[(2S)-morpholin-2-yl]methyl]furo[2,3-b]pyridin-2-yl]benzamide
• SMILES: CNC(=O)c1cc(F)c(-c2oc3nc(C)ccc3c2C[C@H]2CNCCO2)c(I)c1
• InChI: InChI=1S/C21H21FIN3O3/c1-11-3-4-14-15(9-13-10-25-5-6-28-13)19(29-21(14)26-11)18-16(22)7-12(8-17(18)23)20(27)24-2/h3-4,7-8,13,25H,5-6,9-10H2,1-2H3,(H,24,27)/t13-/m0/s1
• InChIKey: WJHLUXMQSJNNQO-ZDUSSCGKSA-N
• XLogP: 3.44
• TPSA: 76.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.32
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-iodo-N-methyl-4-[6-methyl-3-[[(2S)-morpholin-2-yl]methyl]furo[2,3-b]pyridin-2-yl]benzamide?

The IUPAC name of 3-fluoro-5-iodo-N-methyl-4-[6-methyl-3-[[(2S)-morpholin-2-yl]methyl]furo[2,3-b]pyridin-2-yl]benzamide (CID 166774980) is 3-fluoro-5-iodo-N-methyl-4-[6-methyl-3-[[(2S)-morpholin-2-yl]methyl]furo[2,3-b]pyridin-2-yl]benzamide.

What is the SMILES notation for 3-fluoro-5-iodo-N-methyl-4-[6-methyl-3-[[(2S)-morpholin-2-yl]methyl]furo[2,3-b]pyridin-2-yl]benzamide?

The canonical SMILES for 3-fluoro-5-iodo-N-methyl-4-[6-methyl-3-[[(2S)-morpholin-2-yl]methyl]furo[2,3-b]pyridin-2-yl]benzamide is CNC(=O)c1cc(F)c(-c2oc3nc(C)ccc3c2C[C@H]2CNCCO2)c(I)c1.

What is the InChIKey of 3-fluoro-5-iodo-N-methyl-4-[6-methyl-3-[[(2S)-morpholin-2-yl]methyl]furo[2,3-b]pyridin-2-yl]benzamide?

The InChIKey is WJHLUXMQSJNNQO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21FIN3O3/c1-11-3-4-14-15(9-13-10-25-5-6-28-13)19(29-21(14)26-11)18-16(22)7-12(8-17(18)23)20(27)24-2/h3-4,7-8,13,25H,5-6,9-10H2,1-2H3,(H,24,27)/t13-/m0/s1.

What are the key properties of 3-fluoro-5-iodo-N-methyl-4-[6-methyl-3-[[(2S)-morpholin-2-yl]methyl]furo[2,3-b]pyridin-2-yl]benzamide?

3-fluoro-5-iodo-N-methyl-4-[6-methyl-3-[[(2S)-morpholin-2-yl]methyl]furo[2,3-b]pyridin-2-yl]benzamide has a molecular weight of 509.32 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-iodo-N-methyl-4-[6-methyl-3-[[(2S)-morpholin-2-yl]methyl]furo[2,3-b]pyridin-2-yl]benzamide is sourced from PubChem (CID 166774980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).