9,9-difluoro-7-[[(2R,4R,5S)-4-hydroxy-3-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]fluorene-2-carboxylic acid

C26H19F5N4O6 — CID 171558121

About 9,9-difluoro-7-[[(2R,4R,5S)-4-hydroxy-3-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]fluorene-2-carboxylic acid

9,9-difluoro-7-[[(2R,4R,5S)-4-hydroxy-3-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]fluorene-2-carboxylic acid (PubChem CID 171558121) has the molecular formula C26H19F5N4O6 and a molecular weight of 578.45 g/mol. Its IUPAC name is 9,9-difluoro-7-[[(2R,4R,5S)-4-hydroxy-3-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]fluorene-2-carboxylic acid.

Molecular Properties

• Compound Name: 9,9-difluoro-7-[[(2R,4R,5S)-4-hydroxy-3-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]fluorene-2-carboxylic acid
• PubChem CID: 171558121
• Molecular Formula: C26H19F5N4O6
• Molecular Weight: 578.45 g/mol
• Exact Mass: 578.12
• IUPAC Name: 9,9-difluoro-7-[[(2R,4R,5S)-4-hydroxy-3-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]fluorene-2-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)C(F)(F)c1cc(C(=O)NC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)C3=O)ccc1-2
• InChI: InChI=1S/C26H19F5N4O6/c27-25(28)15-5-11(1-3-13(15)14-4-2-12(24(39)40)6-16(14)25)23(38)33-7-18-22(37)21(36)17(10-41-18)34-20-9-32-8-19(35-20)26(29,30)31/h1-6,8-9,17-18,21,36H,7,10H2,(H,33,38)(H,34,35)(H,39,40)/t17-,18+,21+/m0/s1
• InChIKey: HBPSMAQXZXMVHA-WAOWUJCRSA-N
• XLogP: 2.85
• TPSA: 150.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.45
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9,9-difluoro-7-[[(2R,4R,5S)-4-hydroxy-3-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]fluorene-2-carboxylic acid?

The IUPAC name of 9,9-difluoro-7-[[(2R,4R,5S)-4-hydroxy-3-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]fluorene-2-carboxylic acid (CID 171558121) is 9,9-difluoro-7-[[(2R,4R,5S)-4-hydroxy-3-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]fluorene-2-carboxylic acid.

What is the SMILES notation for 9,9-difluoro-7-[[(2R,4R,5S)-4-hydroxy-3-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]fluorene-2-carboxylic acid?

The canonical SMILES for 9,9-difluoro-7-[[(2R,4R,5S)-4-hydroxy-3-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]fluorene-2-carboxylic acid is O=C(O)c1ccc2c(c1)C(F)(F)c1cc(C(=O)NC[C@H]3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)C3=O)ccc1-2.

What is the InChIKey of 9,9-difluoro-7-[[(2R,4R,5S)-4-hydroxy-3-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]fluorene-2-carboxylic acid?

The InChIKey is HBPSMAQXZXMVHA-WAOWUJCRSA-N. The full InChI is InChI=1S/C26H19F5N4O6/c27-25(28)15-5-11(1-3-13(15)14-4-2-12(24(39)40)6-16(14)25)23(38)33-7-18-22(37)21(36)17(10-41-18)34-20-9-32-8-19(35-20)26(29,30)31/h1-6,8-9,17-18,21,36H,7,10H2,(H,33,38)(H,34,35)(H,39,40)/t17-,18+,21+/m0/s1.

What are the key properties of 9,9-difluoro-7-[[(2R,4R,5S)-4-hydroxy-3-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]fluorene-2-carboxylic acid?

9,9-difluoro-7-[[(2R,4R,5S)-4-hydroxy-3-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]fluorene-2-carboxylic acid has a molecular weight of 578.45 g/mol, XLogP of 2.85, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-difluoro-7-[[(2R,4R,5S)-4-hydroxy-3-oxo-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]fluorene-2-carboxylic acid is sourced from PubChem (CID 171558121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).