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

C26H29F2N3O3 — CID 23654326

IUPAC(1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(6-methoxy-1,5-naphthyridin-4-yl)ethane-1,2-diol
SMILESCOc1ccc2nccc([C@@H](O)[C@H](O)C3CCC(NC/C=C/c4cc(F)ccc4F)CC3)c2n1
InChIInChI=1S/C26H29F2N3O3/c1-34-23-11-10-22-24(31-23)20(12-14-30-22)26(33)25(32)16-4-7-19(8-5-16)29-13-2-3-17-15-18(27)6-9-21(17)28/h2-3,6,9-12,14-16,19,25-26,29,32-33H,4-5,7-8,13H2,1H3/b3-2+/t16?,19?,25-,26-/m1/s1
InChIKeyDGJJVXQNLMSYEL-KGHHKOGISA-N
MW469.53 g/mol
LogP4.17
Rot. Bonds8

About (1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(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-(6-methoxy-1,5-naphthyridin-4-yl)ethane-1,2-diol (PubChem CID 23654326) has the molecular formula C26H29F2N3O3 and a molecular weight of 469.53 g/mol. Its IUPAC name is (1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(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-(6-methoxy-1,5-naphthyridin-4-yl)ethane-1,2-diol
PubChem CID23654326
Molecular FormulaC26H29F2N3O3
Molecular Weight469.53 g/mol
Exact Mass469.22
IUPAC Name(1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(6-methoxy-1,5-naphthyridin-4-yl)ethane-1,2-diol
SMILESCOc1ccc2nccc([C@@H](O)[C@H](O)C3CCC(NC/C=C/c4cc(F)ccc4F)CC3)c2n1
InChIInChI=1S/C26H29F2N3O3/c1-34-23-11-10-22-24(31-23)20(12-14-30-22)26(33)25(32)16-4-7-19(8-5-16)29-13-2-3-17-15-18(27)6-9-21(17)28/h2-3,6,9-12,14-16,19,25-26,29,32-33H,4-5,7-8,13H2,1H3/b3-2+/t16?,19?,25-,26-/m1/s1
InChIKeyDGJJVXQNLMSYEL-KGHHKOGISA-N
XLogP4.17
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(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-(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-(6-methoxy-1,5-naphthyridin-4-yl)ethane-1,2-diol (CID 23654326) is (1R,2R)-1-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]cyclohexyl]-2-(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-(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-(6-methoxy-1,5-naphthyridin-4-yl)ethane-1,2-diol is COc1ccc2nccc([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-(6-methoxy-1,5-naphthyridin-4-yl)ethane-1,2-diol?
The InChIKey is DGJJVXQNLMSYEL-KGHHKOGISA-N. The full InChI is InChI=1S/C26H29F2N3O3/c1-34-23-11-10-22-24(31-23)20(12-14-30-22)26(33)25(32)16-4-7-19(8-5-16)29-13-2-3-17-15-18(27)6-9-21(17)28/h2-3,6,9-12,14-16,19,25-26,29,32-33H,4-5,7-8,13H2,1H3/b3-2+/t16?,19?,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-(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-(6-methoxy-1,5-naphthyridin-4-yl)ethane-1,2-diol has a molecular weight of 469.53 g/mol, XLogP of 4.17, 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-(6-methoxy-1,5-naphthyridin-4-yl)ethane-1,2-diol is sourced from PubChem (CID 23654326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).