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

C19H27F3N4O9 — CID 171557841

IUPAC2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCCOCC(=O)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H27F3N4O9/c20-19(21,22)13-6-23-7-14(26-13)25-11-8-35-12(18(31)17(11)30)5-24-15(27)9-33-3-1-32-2-4-34-10-16(28)29/h6-7,11-12,17-18,30-31H,1-5,8-10H2,(H,24,27)(H,25,26)(H,28,29)/t11-,12+,17+,18-/m0/s1
InChIKeyRGCHAEJCULBDRI-MIFHMHLRSA-N
MW512.44 g/mol
LogP-1.35
Rot. Bonds14

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

2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 171557841) has the molecular formula C19H27F3N4O9 and a molecular weight of 512.44 g/mol. Its IUPAC name is 2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid
PubChem CID171557841
Molecular FormulaC19H27F3N4O9
Molecular Weight512.44 g/mol
Exact Mass512.17
IUPAC Name2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCCOCC(=O)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H27F3N4O9/c20-19(21,22)13-6-23-7-14(26-13)25-11-8-35-12(18(31)17(11)30)5-24-15(27)9-33-3-1-32-2-4-34-10-16(28)29/h6-7,11-12,17-18,30-31H,1-5,8-10H2,(H,24,27)(H,25,26)(H,28,29)/t11-,12+,17+,18-/m0/s1
InChIKeyRGCHAEJCULBDRI-MIFHMHLRSA-N
XLogP-1.35
TPSA181.59 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.44
LogP ≤ 5-1.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid (CID 171557841) is 2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid is O=C(O)COCCOCCOCC(=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-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid?
The InChIKey is RGCHAEJCULBDRI-MIFHMHLRSA-N. The full InChI is InChI=1S/C19H27F3N4O9/c20-19(21,22)13-6-23-7-14(26-13)25-11-8-35-12(18(31)17(11)30)5-24-15(27)9-33-3-1-32-2-4-34-10-16(28)29/h6-7,11-12,17-18,30-31H,1-5,8-10H2,(H,24,27)(H,25,26)(H,28,29)/t11-,12+,17+,18-/m0/s1.
What are the key properties of 2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid?
2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 512.44 g/mol, XLogP of -1.35, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 171557841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).