2-[4-[2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid

C21H23F3N4O7 — CID 176825438

About 2-[4-[2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid

2-[4-[2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid (PubChem CID 176825438) has the molecular formula C21H23F3N4O7 and a molecular weight of 500.43 g/mol. Its IUPAC name is 2-[4-[2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid
• PubChem CID: 176825438
• Molecular Formula: C21H23F3N4O7
• Molecular Weight: 500.43 g/mol
• Exact Mass: 500.15
• IUPAC Name: 2-[4-[2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1ccc(CC(=O)NC[C@H]2OC[C@@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)cc1
• InChI: InChI=1S/C21H23F3N4O7/c22-21(23,24)15-7-25-8-16(28-15)27-13-9-35-14(20(33)19(13)32)6-26-17(29)5-11-1-3-12(4-2-11)34-10-18(30)31/h1-4,7-8,13-14,19-20,32-33H,5-6,9-10H2,(H,26,29)(H,27,28)(H,30,31)/t13-,14-,19-,20+/m1/s1
• InChIKey: OOACTZZZSYVWLB-FQZPYLGXSA-N
• XLogP: 0.22
• TPSA: 163.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.43
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid (CID 176825438) is 2-[4-[2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid is O=C(O)COc1ccc(CC(=O)NC[C@H]2OC[C@@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)cc1.

What is the InChIKey of 2-[4-[2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid?

The InChIKey is OOACTZZZSYVWLB-FQZPYLGXSA-N. The full InChI is InChI=1S/C21H23F3N4O7/c22-21(23,24)15-7-25-8-16(28-15)27-13-9-35-14(20(33)19(13)32)6-26-17(29)5-11-1-3-12(4-2-11)34-10-18(30)31/h1-4,7-8,13-14,19-20,32-33H,5-6,9-10H2,(H,26,29)(H,27,28)(H,30,31)/t13-,14-,19-,20+/m1/s1.

What are the key properties of 2-[4-[2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid?

2-[4-[2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid has a molecular weight of 500.43 g/mol, XLogP of 0.22, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid is sourced from PubChem (CID 176825438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).