(2R,3R,4R,5S)-2-[(3-methoxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C19H23F3N4O4 — CID 167221748

IUPAC(2R,3R,4R,5S)-2-[(3-methoxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCOc1cccc(N(C)C[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C19H23F3N4O4/c1-26(11-4-3-5-12(6-11)29-2)9-14-18(28)17(27)13(10-30-14)24-16-8-23-7-15(25-16)19(20,21)22/h3-8,13-14,17-18,27-28H,9-10H2,1-2H3,(H,24,25)/t13-,14+,17+,18-/m0/s1
InChIKeyKEGSYMATVSBQTK-JFTQMJAMSA-N
MW428.41 g/mol
LogP1.54
Rot. Bonds6

About (2R,3R,4R,5S)-2-[(3-methoxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-[(3-methoxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 167221748) has the molecular formula C19H23F3N4O4 and a molecular weight of 428.41 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[(3-methoxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[(3-methoxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID167221748
Molecular FormulaC19H23F3N4O4
Molecular Weight428.41 g/mol
Exact Mass428.17
IUPAC Name(2R,3R,4R,5S)-2-[(3-methoxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCOc1cccc(N(C)C[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)c1
InChIInChI=1S/C19H23F3N4O4/c1-26(11-4-3-5-12(6-11)29-2)9-14-18(28)17(27)13(10-30-14)24-16-8-23-7-15(25-16)19(20,21)22/h3-8,13-14,17-18,27-28H,9-10H2,1-2H3,(H,24,25)/t13-,14+,17+,18-/m0/s1
InChIKeyKEGSYMATVSBQTK-JFTQMJAMSA-N
XLogP1.54
TPSA99.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[(3-methoxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[(3-methoxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 167221748) is (2R,3R,4R,5S)-2-[(3-methoxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[(3-methoxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[(3-methoxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is COc1cccc(N(C)C[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)c1.
What is the InChIKey of (2R,3R,4R,5S)-2-[(3-methoxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is KEGSYMATVSBQTK-JFTQMJAMSA-N. The full InChI is InChI=1S/C19H23F3N4O4/c1-26(11-4-3-5-12(6-11)29-2)9-14-18(28)17(27)13(10-30-14)24-16-8-23-7-15(25-16)19(20,21)22/h3-8,13-14,17-18,27-28H,9-10H2,1-2H3,(H,24,25)/t13-,14+,17+,18-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[(3-methoxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[(3-methoxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 428.41 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[(3-methoxy-N-methylanilino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167221748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).