(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

C28H31F3N2O3 — CID 67996907

IUPAC(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
SMILESOC[C@@H](O)C[C@H]1O[C@H](CCc2ccnc3ccc(F)cc23)CC[C@H]1NCC=Cc1cc(F)ccc1F
InChIInChI=1S/C28H31F3N2O3/c29-20-4-8-25(31)19(14-20)2-1-12-32-27-10-7-23(36-28(27)16-22(35)17-34)6-3-18-11-13-33-26-9-5-21(30)15-24(18)26/h1-2,4-5,8-9,11,13-15,22-23,27-28,32,34-35H,3,6-7,10,12,16-17H2/t22-,23+,27+,28+/m0/s1
InChIKeyQYPUHNLJGVSERQ-CCXYNAMNSA-N
MW500.56 g/mol
LogP4.55
Rot. Bonds10

About (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

(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 (PubChem CID 67996907) has the molecular formula C28H31F3N2O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67996907
Molecular FormulaC28H31F3N2O3
Molecular Weight500.56 g/mol
Exact Mass500.23
IUPAC Name(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
SMILESOC[C@@H](O)C[C@H]1O[C@H](CCc2ccnc3ccc(F)cc23)CC[C@H]1NCC=Cc1cc(F)ccc1F
InChIInChI=1S/C28H31F3N2O3/c29-20-4-8-25(31)19(14-20)2-1-12-32-27-10-7-23(36-28(27)16-22(35)17-34)6-3-18-11-13-33-26-9-5-21(30)15-24(18)26/h1-2,4-5,8-9,11,13-15,22-23,27-28,32,34-35H,3,6-7,10,12,16-17H2/t22-,23+,27+,28+/m0/s1
InChIKeyQYPUHNLJGVSERQ-CCXYNAMNSA-N
XLogP4.55
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-2-yl]acetic acid;dihydrochloride
CID 69184699
(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
(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
(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
(E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2R)-2,3-dihydroxypropyl]-6-[2-(3-methoxyquinolin-5-yl)ethyl]oxan-3-yl]prop-2-enamide
CID 67996121
(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
(1S)-2-[(2S,5R,6S)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(hydroxymethyl)oxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
CID 24783377
(3R,6S)-6-[1-amino-2-(6-fluoroquinolin-4-yl)ethyl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]oxan-3-amine
CID 67365004
(E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[(6-methoxyquinolin-4-yl)oxymethyl]oxan-3-yl]prop-2-enamide
CID 67995610

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is OC[C@@H](O)C[C@H]1O[C@H](CCc2ccnc3ccc(F)cc23)CC[C@H]1NCC=Cc1cc(F)ccc1F.
What is the InChIKey of (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?
The InChIKey is QYPUHNLJGVSERQ-CCXYNAMNSA-N. The full InChI is InChI=1S/C28H31F3N2O3/c29-20-4-8-25(31)19(14-20)2-1-12-32-27-10-7-23(36-28(27)16-22(35)17-34)6-3-18-11-13-33-26-9-5-21(30)15-24(18)26/h1-2,4-5,8-9,11,13-15,22-23,27-28,32,34-35H,3,6-7,10,12,16-17H2/t22-,23+,27+,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 500.56 g/mol, XLogP of 4.55, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67996907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).