(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

C27H29F3N2O4 — CID 24783377

IUPAC(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
SMILESCOc1ccc2ncc(F)c([C@@H](O)C[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)[C@@H](CO)O3)c2c1
InChIInChI=1S/C27H29F3N2O4/c1-35-18-5-8-23-20(12-18)27(22(30)14-32-23)25(34)13-19-6-9-24(26(15-33)36-19)31-10-2-3-16-11-17(28)4-7-21(16)29/h2-5,7-8,11-12,14,19,24-26,31,33-34H,6,9-10,13,15H2,1H3/b3-2+/t19-,24+,25-,26+/m0/s1
InChIKeyCHTHXLORXZBIHL-XRAJRZPUSA-N
MW502.53 g/mol
LogP4.30
Rot. Bonds9

About (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

(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 (PubChem CID 24783377) has the molecular formula C27H29F3N2O4 and a molecular weight of 502.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24783377
Molecular FormulaC27H29F3N2O4
Molecular Weight502.53 g/mol
Exact Mass502.21
IUPAC Name(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
SMILESCOc1ccc2ncc(F)c([C@@H](O)C[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)[C@@H](CO)O3)c2c1
InChIInChI=1S/C27H29F3N2O4/c1-35-18-5-8-23-20(12-18)27(22(30)14-32-23)25(34)13-19-6-9-24(26(15-33)36-19)31-10-2-3-16-11-17(28)4-7-21(16)29/h2-5,7-8,11-12,14,19,24-26,31,33-34H,6,9-10,13,15H2,1H3/b3-2+/t19-,24+,25-,26+/m0/s1
InChIKeyCHTHXLORXZBIHL-XRAJRZPUSA-N
XLogP4.30
TPSA83.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

2-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethenyl]oxan-2-yl]-N,N-dimethylacetamide
CID 67996305
(E)-3-(2,5-difluorophenyl)-N-[(2S,3R,6S)-6-[(2S)-2-hydroxy-2-(3-methoxyquinolin-5-yl)ethyl]-2-(hydroxymethyl)oxan-3-yl]prop-2-enamide
CID 24783889
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,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
N-[3-(2,5-difluorophenyl)prop-2-enyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-3-amine
CID 69070647
(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
(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
(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
(1S)-2-(5-amino-1,3-dioxan-2-yl)-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
CID 146550272
4-[1-amino-2-(3-fluoro-6-methoxyquinolin-2-yl)ethyl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]cyclohexan-1-amine
CID 90692649
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2ncc(F)c([C@@H](O)C[C@@H]3CC[C@@H](NC/C=C/c4cc(F)ccc4F)[C@@H](CO)O3)c2c1.
What is the InChIKey of (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?
The InChIKey is CHTHXLORXZBIHL-XRAJRZPUSA-N. The full InChI is InChI=1S/C27H29F3N2O4/c1-35-18-5-8-23-20(12-18)27(22(30)14-32-23)25(34)13-19-6-9-24(26(15-33)36-19)31-10-2-3-16-11-17(28)4-7-21(16)29/h2-5,7-8,11-12,14,19,24-26,31,33-34H,6,9-10,13,15H2,1H3/b3-2+/t19-,24+,25-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 502.53 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 24783377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).