(2R,3R,4R,5R,6S)-5-[[6-(fluoromethyl)pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol

C17H20FN3O4 — CID 171556583

IUPAC(2R,3R,4R,5R,6S)-5-[[6-(fluoromethyl)pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol
SMILESOC[C@H]1O[C@@H](c2ccccc2)[C@H](Nc2cncc(CF)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H20FN3O4/c18-6-11-7-19-8-13(20-11)21-14-16(24)15(23)12(9-22)25-17(14)10-4-2-1-3-5-10/h1-5,7-8,12,14-17,22-24H,6,9H2,(H,20,21)/t12-,14-,15+,16-,17+/m1/s1
InChIKeyHKVZJIUIKPITLK-CMZRPVNOSA-N
MW349.36 g/mol
LogP0.58
Rot. Bonds5

About (2R,3R,4R,5R,6S)-5-[[6-(fluoromethyl)pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol

(2R,3R,4R,5R,6S)-5-[[6-(fluoromethyl)pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol (PubChem CID 171556583) has the molecular formula C17H20FN3O4 and a molecular weight of 349.36 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-5-[[6-(fluoromethyl)pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-5-[[6-(fluoromethyl)pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol
PubChem CID171556583
Molecular FormulaC17H20FN3O4
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name(2R,3R,4R,5R,6S)-5-[[6-(fluoromethyl)pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol
SMILESOC[C@H]1O[C@@H](c2ccccc2)[C@H](Nc2cncc(CF)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H20FN3O4/c18-6-11-7-19-8-13(20-11)21-14-16(24)15(23)12(9-22)25-17(14)10-4-2-1-3-5-10/h1-5,7-8,12,14-17,22-24H,6,9H2,(H,20,21)/t12-,14-,15+,16-,17+/m1/s1
InChIKeyHKVZJIUIKPITLK-CMZRPVNOSA-N
XLogP0.58
TPSA107.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

[4-Fluoro-1-[6-[methoxy(diphenyl)methyl]pyrazin-2-yl]piperidin-4-yl]methanol
CID 139402261
5-(2-fluoropropan-2-yl)-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazin-2-amine
CID 145006166
5-(2-fluoropropan-2-yl)-N-[4-[(1R,3S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyrazin-2-amine
CID 145007787
N-[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167221512
N-[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-3-(trifluoromethyl)pyrazin-2-amine
CID 167221768
benzyl 2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetate
CID 167221983
N-[(3S,4R,5R,6R)-5-butoxy-6-(butoxymethyl)-4-phenylmethoxyoxan-3-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 168087388
(3-Piperazin-1-ylpyrazin-2-yl)-[4-(trifluoromethyl)phenyl]methanol
CID 170161751
(2R,3R,4R,5R,6R)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-(2-methoxyethoxy)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 170982644
(2R,3R,4R,5R,6S)-3-benzyl-2-tert-butyl-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 170982669
(2R,3R,4R,5S)-2-benzyl-2-[(4-methylpiperazin-1-yl)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 170982733
(2R,3R,4R,5S)-2-benzyl-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 170982743

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-5-[[6-(fluoromethyl)pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R,6S)-5-[[6-(fluoromethyl)pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol (CID 171556583) is (2R,3R,4R,5R,6S)-5-[[6-(fluoromethyl)pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-5-[[6-(fluoromethyl)pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R,6S)-5-[[6-(fluoromethyl)pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol is OC[C@H]1O[C@@H](c2ccccc2)[C@H](Nc2cncc(CF)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R,6S)-5-[[6-(fluoromethyl)pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol?
The InChIKey is HKVZJIUIKPITLK-CMZRPVNOSA-N. The full InChI is InChI=1S/C17H20FN3O4/c18-6-11-7-19-8-13(20-11)21-14-16(24)15(23)12(9-22)25-17(14)10-4-2-1-3-5-10/h1-5,7-8,12,14-17,22-24H,6,9H2,(H,20,21)/t12-,14-,15+,16-,17+/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-5-[[6-(fluoromethyl)pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol?
(2R,3R,4R,5R,6S)-5-[[6-(fluoromethyl)pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol has a molecular weight of 349.36 g/mol, XLogP of 0.58, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-5-[[6-(fluoromethyl)pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-phenyloxane-3,4-diol is sourced from PubChem (CID 171556583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).