2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-[(2-hydroxyacetyl)amino]-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide

C26H20F7N3O5 — CID 162459405

About 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-[(2-hydroxyacetyl)amino]-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide

2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-[(2-hydroxyacetyl)amino]-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide (PubChem CID 162459405) has the molecular formula C26H20F7N3O5 and a molecular weight of 587.45 g/mol. Its IUPAC name is 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-[(2-hydroxyacetyl)amino]-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide.

Molecular Properties

• Compound Name: 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-[(2-hydroxyacetyl)amino]-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide
• PubChem CID: 162459405
• Molecular Formula: C26H20F7N3O5
• Molecular Weight: 587.45 g/mol
• Exact Mass: 587.13
• IUPAC Name: 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-[(2-hydroxyacetyl)amino]-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide
• SMILES: NC(=O)c1ccccc1C[C@](O)(c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@@]2(NC(=O)CO)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C26H20F7N3O5/c27-15-7-5-13(6-8-15)20-21-17(23(12-41-21,25(28,29)30)36-19(38)11-37)9-18(35-20)24(40,26(31,32)33)10-14-3-1-2-4-16(14)22(34)39/h1-9,37,40H,10-12H2,(H2,34,39)(H,36,38)/t23-,24-/m0/s1
• InChIKey: OQSQKFKUPYPMKF-ZEQRLZLVSA-N
• XLogP: 3.24
• TPSA: 134.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.45
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-[(2-hydroxyacetyl)amino]-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide?

The IUPAC name of 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-[(2-hydroxyacetyl)amino]-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide (CID 162459405) is 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-[(2-hydroxyacetyl)amino]-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide.

What is the SMILES notation for 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-[(2-hydroxyacetyl)amino]-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide?

The canonical SMILES for 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-[(2-hydroxyacetyl)amino]-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide is NC(=O)c1ccccc1C[C@](O)(c1cc2c(c(-c3ccc(F)cc3)n1)OC[C@@]2(NC(=O)CO)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-[(2-hydroxyacetyl)amino]-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide?

The InChIKey is OQSQKFKUPYPMKF-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H20F7N3O5/c27-15-7-5-13(6-8-15)20-21-17(23(12-41-21,25(28,29)30)36-19(38)11-37)9-18(35-20)24(40,26(31,32)33)10-14-3-1-2-4-16(14)22(34)39/h1-9,37,40H,10-12H2,(H2,34,39)(H,36,38)/t23-,24-/m0/s1.

What are the key properties of 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-[(2-hydroxyacetyl)amino]-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide?

2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-[(2-hydroxyacetyl)amino]-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide has a molecular weight of 587.45 g/mol, XLogP of 3.24, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-3,3,3-trifluoro-2-[(3R)-7-(4-fluorophenyl)-3-[(2-hydroxyacetyl)amino]-3-(trifluoromethyl)-2H-furo[2,3-c]pyridin-5-yl]-2-hydroxypropyl]benzamide is sourced from PubChem (CID 162459405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).