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

C15H19F3N4O7 — CID 171557845

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

2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]acetic acid (PubChem CID 171557845) has the molecular formula C15H19F3N4O7 and a molecular weight of 424.33 g/mol. Its IUPAC name is 2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]acetic acid
• PubChem CID: 171557845
• Molecular Formula: C15H19F3N4O7
• Molecular Weight: 424.33 g/mol
• Exact Mass: 424.12
• IUPAC Name: 2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]acetic acid
• SMILES: O=C(O)COCC(=O)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C15H19F3N4O7/c16-15(17,18)9-2-19-3-10(22-9)21-7-4-29-8(14(27)13(7)26)1-20-11(23)5-28-6-12(24)25/h2-3,7-8,13-14,26-27H,1,4-6H2,(H,20,23)(H,21,22)(H,24,25)/t7-,8+,13+,14-/m0/s1
• InChIKey: MDWLCBJLEUMMFX-RDDMENKBSA-N
• XLogP: -1.39
• TPSA: 163.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.33
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]acetic acid (CID 171557845) is 2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]acetic acid.

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

The canonical SMILES for 2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]acetic acid is O=C(O)COCC(=O)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.

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

The InChIKey is MDWLCBJLEUMMFX-RDDMENKBSA-N. The full InChI is InChI=1S/C15H19F3N4O7/c16-15(17,18)9-2-19-3-10(22-9)21-7-4-29-8(14(27)13(7)26)1-20-11(23)5-28-6-12(24)25/h2-3,7-8,13-14,26-27H,1,4-6H2,(H,20,23)(H,21,22)(H,24,25)/t7-,8+,13+,14-/m0/s1.

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

2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]acetic acid has a molecular weight of 424.33 g/mol, XLogP of -1.39, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 171557845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).