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

C21H23F3N4O7 — CID 167222029

IUPAC2-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CC(=O)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)c1
InChIInChI=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)5-11-2-1-3-12(4-11)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-/m0/s1
InChIKeyAWHRNIQICFDGKX-SMHQJORMSA-N
MW500.43 g/mol
LogP0.22
Rot. Bonds9

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

2-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid (PubChem CID 167222029) has the molecular formula C21H23F3N4O7 and a molecular weight of 500.43 g/mol. Its IUPAC name is 2-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid
PubChem CID167222029
Molecular FormulaC21H23F3N4O7
Molecular Weight500.43 g/mol
Exact Mass500.15
IUPAC Name2-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CC(=O)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)c1
InChIInChI=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)5-11-2-1-3-12(4-11)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-/m0/s1
InChIKeyAWHRNIQICFDGKX-SMHQJORMSA-N
XLogP0.22
TPSA163.13 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 50.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid (CID 167222029) is 2-[3-[2-[[(2R,3R,4R,5S)-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-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid is O=C(O)COc1cccc(CC(=O)NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)c1.
What is the InChIKey of 2-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid?
The InChIKey is AWHRNIQICFDGKX-SMHQJORMSA-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)5-11-2-1-3-12(4-11)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-/m0/s1.
What are the key properties of 2-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid?
2-[3-[2-[[(2R,3R,4R,5S)-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-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid is sourced from PubChem (CID 167222029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).