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

C18H26F3N5O6 — CID 171558351

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

6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]hexanoic acid (PubChem CID 171558351) has the molecular formula C18H26F3N5O6 and a molecular weight of 465.43 g/mol. Its IUPAC name is 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]hexanoic acid
• PubChem CID: 171558351
• Molecular Formula: C18H26F3N5O6
• Molecular Weight: 465.43 g/mol
• Exact Mass: 465.18
• IUPAC Name: 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]hexanoic acid
• SMILES: O=C(O)CCCCCNC(=O)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C18H26F3N5O6/c19-18(20,21)12-7-22-8-13(26-12)25-10-9-32-11(16(30)15(10)29)6-24-17(31)23-5-3-1-2-4-14(27)28/h7-8,10-11,15-16,29-30H,1-6,9H2,(H,25,26)(H,27,28)(H2,23,24,31)/t10-,11+,15+,16-/m0/s1
• InChIKey: KPUXUTKQLCCZTO-TZCMFKBTSA-N
• XLogP: 0.34
• TPSA: 165.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.43
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]hexanoic acid (CID 171558351) is 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]hexanoic acid.

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

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

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

The InChIKey is KPUXUTKQLCCZTO-TZCMFKBTSA-N. The full InChI is InChI=1S/C18H26F3N5O6/c19-18(20,21)12-7-22-8-13(26-12)25-10-9-32-11(16(30)15(10)29)6-24-17(31)23-5-3-1-2-4-14(27)28/h7-8,10-11,15-16,29-30H,1-6,9H2,(H,25,26)(H,27,28)(H2,23,24,31)/t10-,11+,15+,16-/m0/s1.

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

6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]hexanoic acid has a molecular weight of 465.43 g/mol, XLogP of 0.34, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 171558351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).