(2R,3R,4R,5S)-2-[(1-cyclopropylethenylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C16H21F3N4O3 — CID 167221747

IUPAC(2R,3R,4R,5S)-2-[(1-cyclopropylethenylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESC=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)C1CC1
InChIInChI=1S/C16H21F3N4O3/c1-8(9-2-3-9)21-4-11-15(25)14(24)10(7-26-11)22-13-6-20-5-12(23-13)16(17,18)19/h5-6,9-11,14-15,21,24-25H,1-4,7H2,(H,22,23)/t10-,11+,14+,15-/m0/s1
InChIKeyYQDVDHGIVMWDIJ-DRABBMOASA-N
MW374.36 g/mol
LogP0.91
Rot. Bonds6

About (2R,3R,4R,5S)-2-[(1-cyclopropylethenylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-[(1-cyclopropylethenylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 167221747) has the molecular formula C16H21F3N4O3 and a molecular weight of 374.36 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[(1-cyclopropylethenylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[(1-cyclopropylethenylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID167221747
Molecular FormulaC16H21F3N4O3
Molecular Weight374.36 g/mol
Exact Mass374.16
IUPAC Name(2R,3R,4R,5S)-2-[(1-cyclopropylethenylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESC=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)C1CC1
InChIInChI=1S/C16H21F3N4O3/c1-8(9-2-3-9)21-4-11-15(25)14(24)10(7-26-11)22-13-6-20-5-12(23-13)16(17,18)19/h5-6,9-11,14-15,21,24-25H,1-4,7H2,(H,22,23)/t10-,11+,14+,15-/m0/s1
InChIKeyYQDVDHGIVMWDIJ-DRABBMOASA-N
XLogP0.91
TPSA99.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[(1-cyclopropylethenylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[(1-cyclopropylethenylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 167221747) is (2R,3R,4R,5S)-2-[(1-cyclopropylethenylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[(1-cyclopropylethenylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[(1-cyclopropylethenylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is C=C(NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)C1CC1.
What is the InChIKey of (2R,3R,4R,5S)-2-[(1-cyclopropylethenylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is YQDVDHGIVMWDIJ-DRABBMOASA-N. The full InChI is InChI=1S/C16H21F3N4O3/c1-8(9-2-3-9)21-4-11-15(25)14(24)10(7-26-11)22-13-6-20-5-12(23-13)16(17,18)19/h5-6,9-11,14-15,21,24-25H,1-4,7H2,(H,22,23)/t10-,11+,14+,15-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[(1-cyclopropylethenylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[(1-cyclopropylethenylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 374.36 g/mol, XLogP of 0.91, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[(1-cyclopropylethenylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167221747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).