2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid

C18H23F3N4O9 — CID 171558599

IUPAC2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCC(=O)NC[C@@]12CO[C@@H](O1)[C@H](Nc1cncc(C(F)(F)F)n1)[C@@H](O)[C@H]2O
InChIInChI=1S/C18H23F3N4O9/c19-18(20,21)9-3-22-4-10(24-9)25-13-14(29)15(30)17(8-33-16(13)34-17)7-23-11(26)5-31-1-2-32-6-12(27)28/h3-4,13-16,29-30H,1-2,5-8H2,(H,23,26)(H,24,25)(H,27,28)/t13-,14-,15-,16+,17+/m1/s1
InChIKeyQCCFMVVWAPUKQE-MTSZKFMLSA-N
MW496.40 g/mol
LogP-1.64
Rot. Bonds11

About 2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid

2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid (PubChem CID 171558599) has the molecular formula C18H23F3N4O9 and a molecular weight of 496.40 g/mol. Its IUPAC name is 2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
PubChem CID171558599
Molecular FormulaC18H23F3N4O9
Molecular Weight496.40 g/mol
Exact Mass496.14
IUPAC Name2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
SMILESO=C(O)COCCOCC(=O)NC[C@@]12CO[C@@H](O1)[C@H](Nc1cncc(C(F)(F)F)n1)[C@@H](O)[C@H]2O
InChIInChI=1S/C18H23F3N4O9/c19-18(20,21)9-3-22-4-10(24-9)25-13-14(29)15(30)17(8-33-16(13)34-17)7-23-11(26)5-31-1-2-32-6-12(27)28/h3-4,13-16,29-30H,1-2,5-8H2,(H,23,26)(H,24,25)(H,27,28)/t13-,14-,15-,16+,17+/m1/s1
InChIKeyQCCFMVVWAPUKQE-MTSZKFMLSA-N
XLogP-1.64
TPSA181.59 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.40
LogP ≤ 5-1.64
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-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid (CID 171558599) is 2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid is O=C(O)COCCOCC(=O)NC[C@@]12CO[C@@H](O1)[C@H](Nc1cncc(C(F)(F)F)n1)[C@@H](O)[C@H]2O.
What is the InChIKey of 2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid?
The InChIKey is QCCFMVVWAPUKQE-MTSZKFMLSA-N. The full InChI is InChI=1S/C18H23F3N4O9/c19-18(20,21)9-3-22-4-10(24-9)25-13-14(29)15(30)17(8-33-16(13)34-17)7-23-11(26)5-31-1-2-32-6-12(27)28/h3-4,13-16,29-30H,1-2,5-8H2,(H,23,26)(H,24,25)(H,27,28)/t13-,14-,15-,16+,17+/m1/s1.
What are the key properties of 2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid?
2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid has a molecular weight of 496.40 g/mol, XLogP of -1.64, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid is sourced from PubChem (CID 171558599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).