(2R)-3-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol

C28H33F2N3O5 — CID 67995599

IUPAC(2R)-3-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol
SMILESCOc1ccc2nccc(C[C@H](O)[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)[C@@H](C[C@@H](O)CO)O3)c2n1
InChIInChI=1S/C28H33F2N3O5/c1-37-27-9-7-23-28(33-27)18(10-12-32-23)14-24(36)25-8-6-22(26(38-25)15-20(35)16-34)31-11-2-3-17-13-19(29)4-5-21(17)30/h2-5,7,9-10,12-13,20,22,24-26,31,34-36H,6,8,11,14-16H2,1H3/b3-2+/t20-,22-,24+,25+,26-/m1/s1
InChIKeyQVPKTVMHVOIJAB-OANAYBOWSA-N
MW529.58 g/mol
LogP2.78
Rot. Bonds11

About (2R)-3-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol

(2R)-3-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol (PubChem CID 67995599) has the molecular formula C28H33F2N3O5 and a molecular weight of 529.58 g/mol. Its IUPAC name is (2R)-3-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol
PubChem CID67995599
Molecular FormulaC28H33F2N3O5
Molecular Weight529.58 g/mol
Exact Mass529.24
IUPAC Name(2R)-3-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol
SMILESCOc1ccc2nccc(C[C@H](O)[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)[C@@H](C[C@@H](O)CO)O3)c2n1
InChIInChI=1S/C28H33F2N3O5/c1-37-27-9-7-23-28(33-27)18(10-12-32-23)14-24(36)25-8-6-22(26(38-25)15-20(35)16-34)31-11-2-3-17-13-19(29)4-5-21(17)30/h2-5,7,9-10,12-13,20,22,24-26,31,34-36H,6,8,11,14-16H2,1H3/b3-2+/t20-,22-,24+,25+,26-/m1/s1
InChIKeyQVPKTVMHVOIJAB-OANAYBOWSA-N
XLogP2.78
TPSA116.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R)-3-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol with MolForge

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Related Compounds

(2S)-3-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol
CID 67995789
N-cyclopropyl-2-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]acetamide
CID 67996459
(2R)-3-[(2R,3R,6R)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol
CID 67995398
(2S)-3-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol
CID 67995608
(2S)-3-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]propane-1,2-diol
CID 67996382
(2S)-3-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]propane-1,2-diol
CID 67996261
(E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-3-yl]prop-2-enamide
CID 67996415
(2S)-3-[(2R,3R,6R)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[2-(6-fluoroquinolin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol
CID 67996907
2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(E)-2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]acetic acid
CID 24784659
2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(6-methoxy-1,5-naphthyridin-4-yl)carbamoyl]oxan-2-yl]acetic acid
CID 24782867
2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]-N-(2-hydroxyethyl)acetamide
CID 67995837
5-[3-(2,5-difluorophenyl)prop-2-enylamino]-N-(6-methoxy-1,5-naphthyridin-4-yl)piperidine-2-carboxamide
CID 69077283

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol?
The IUPAC name of (2R)-3-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol (CID 67995599) is (2R)-3-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol?
The canonical SMILES for (2R)-3-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol is COc1ccc2nccc(C[C@H](O)[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)[C@@H](C[C@@H](O)CO)O3)c2n1.
What is the InChIKey of (2R)-3-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol?
The InChIKey is QVPKTVMHVOIJAB-OANAYBOWSA-N. The full InChI is InChI=1S/C28H33F2N3O5/c1-37-27-9-7-23-28(33-27)18(10-12-32-23)14-24(36)25-8-6-22(26(38-25)15-20(35)16-34)31-11-2-3-17-13-19(29)4-5-21(17)30/h2-5,7,9-10,12-13,20,22,24-26,31,34-36H,6,8,11,14-16H2,1H3/b3-2+/t20-,22-,24+,25+,26-/m1/s1.
What are the key properties of (2R)-3-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol?
(2R)-3-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol has a molecular weight of 529.58 g/mol, XLogP of 2.78, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol is sourced from PubChem (CID 67995599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).