(1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethane-1,2-diol

C26H28F3N3O3 — CID 23654414

IUPAC(1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethane-1,2-diol
SMILESCOc1ccc2ncc(F)c([C@@H](O)[C@H](O)C3CCC(NC/C=C/c4cc(F)ccc4F)CC3)c2n1
InChIInChI=1S/C26H28F3N3O3/c1-35-22-11-10-21-24(32-22)23(20(29)14-31-21)26(34)25(33)15-4-7-18(8-5-15)30-12-2-3-16-13-17(27)6-9-19(16)28/h2-3,6,9-11,13-15,18,25-26,30,33-34H,4-5,7-8,12H2,1H3/b3-2+/t15?,18?,25-,26-/m1/s1
InChIKeyJMLMBBHWNVJWFB-AYCDIWQJSA-N
MW487.52 g/mol
LogP4.31
Rot. Bonds8

About (1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethane-1,2-diol

(1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethane-1,2-diol (PubChem CID 23654414) has the molecular formula C26H28F3N3O3 and a molecular weight of 487.52 g/mol. Its IUPAC name is (1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethane-1,2-diol.

Molecular Properties

Compound Name(1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethane-1,2-diol
PubChem CID23654414
Molecular FormulaC26H28F3N3O3
Molecular Weight487.52 g/mol
Exact Mass487.21
IUPAC Name(1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethane-1,2-diol
SMILESCOc1ccc2ncc(F)c([C@@H](O)[C@H](O)C3CCC(NC/C=C/c4cc(F)ccc4F)CC3)c2n1
InChIInChI=1S/C26H28F3N3O3/c1-35-22-11-10-21-24(32-22)23(20(29)14-31-21)26(34)25(33)15-4-7-18(8-5-15)30-12-2-3-16-13-17(27)6-9-19(16)28/h2-3,6,9-11,13-15,18,25-26,30,33-34H,4-5,7-8,12H2,1H3/b3-2+/t15?,18?,25-,26-/m1/s1
InChIKeyJMLMBBHWNVJWFB-AYCDIWQJSA-N
XLogP4.31
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethane-1,2-diol?
The IUPAC name of (1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethane-1,2-diol (CID 23654414) is (1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethane-1,2-diol.
What is the SMILES notation for (1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethane-1,2-diol?
The canonical SMILES for (1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethane-1,2-diol is COc1ccc2ncc(F)c([C@@H](O)[C@H](O)C3CCC(NC/C=C/c4cc(F)ccc4F)CC3)c2n1.
What is the InChIKey of (1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethane-1,2-diol?
The InChIKey is JMLMBBHWNVJWFB-AYCDIWQJSA-N. The full InChI is InChI=1S/C26H28F3N3O3/c1-35-22-11-10-21-24(32-22)23(20(29)14-31-21)26(34)25(33)15-4-7-18(8-5-15)30-12-2-3-16-13-17(27)6-9-19(16)28/h2-3,6,9-11,13-15,18,25-26,30,33-34H,4-5,7-8,12H2,1H3/b3-2+/t15?,18?,25-,26-/m1/s1.
What are the key properties of (1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethane-1,2-diol?
(1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethane-1,2-diol has a molecular weight of 487.52 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethane-1,2-diol is sourced from PubChem (CID 23654414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).