(1R)-1-[6-[4-(4-fluorophenoxy)phenyl]-4-(2-morpholin-4-ylethylamino)-2-pyridinyl]ethane-1,2-diol

C25H28FN3O4 — CID 66806395

IUPAC(1R)-1-[6-[4-(4-fluorophenoxy)phenyl]-4-(2-morpholin-4-ylethylamino)-2-pyridinyl]ethane-1,2-diol
SMILESOC[C@H](O)c1cc(NCCN2CCOCC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C25H28FN3O4/c26-19-3-7-22(8-4-19)33-21-5-1-18(2-6-21)23-15-20(16-24(28-23)25(31)17-30)27-9-10-29-11-13-32-14-12-29/h1-8,15-16,25,30-31H,9-14,17H2,(H,27,28)/t25-/m0/s1
InChIKeyLBWKXEJCRASSJB-VWLOTQADSA-N
MW453.51 g/mol
LogP3.45
Rot. Bonds9

About (1R)-1-[6-[4-(4-fluorophenoxy)phenyl]-4-(2-morpholin-4-ylethylamino)-2-pyridinyl]ethane-1,2-diol

(1R)-1-[6-[4-(4-fluorophenoxy)phenyl]-4-(2-morpholin-4-ylethylamino)-2-pyridinyl]ethane-1,2-diol (PubChem CID 66806395) has the molecular formula C25H28FN3O4 and a molecular weight of 453.51 g/mol. Its IUPAC name is (1R)-1-[6-[4-(4-fluorophenoxy)phenyl]-4-(2-morpholin-4-ylethylamino)-2-pyridinyl]ethane-1,2-diol.

Molecular Properties

Compound Name(1R)-1-[6-[4-(4-fluorophenoxy)phenyl]-4-(2-morpholin-4-ylethylamino)-2-pyridinyl]ethane-1,2-diol
PubChem CID66806395
Molecular FormulaC25H28FN3O4
Molecular Weight453.51 g/mol
Exact Mass453.21
IUPAC Name(1R)-1-[6-[4-(4-fluorophenoxy)phenyl]-4-(2-morpholin-4-ylethylamino)-2-pyridinyl]ethane-1,2-diol
SMILESOC[C@H](O)c1cc(NCCN2CCOCC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C25H28FN3O4/c26-19-3-7-22(8-4-19)33-21-5-1-18(2-6-21)23-15-20(16-24(28-23)25(31)17-30)27-9-10-29-11-13-32-14-12-29/h1-8,15-16,25,30-31H,9-14,17H2,(H,27,28)/t25-/m0/s1
InChIKeyLBWKXEJCRASSJB-VWLOTQADSA-N
XLogP3.45
TPSA87.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[6-[4-(4-fluorophenoxy)phenyl]-4-(2-morpholin-4-ylethylamino)-2-pyridinyl]ethane-1,2-diol?
The IUPAC name of (1R)-1-[6-[4-(4-fluorophenoxy)phenyl]-4-(2-morpholin-4-ylethylamino)-2-pyridinyl]ethane-1,2-diol (CID 66806395) is (1R)-1-[6-[4-(4-fluorophenoxy)phenyl]-4-(2-morpholin-4-ylethylamino)-2-pyridinyl]ethane-1,2-diol.
What is the SMILES notation for (1R)-1-[6-[4-(4-fluorophenoxy)phenyl]-4-(2-morpholin-4-ylethylamino)-2-pyridinyl]ethane-1,2-diol?
The canonical SMILES for (1R)-1-[6-[4-(4-fluorophenoxy)phenyl]-4-(2-morpholin-4-ylethylamino)-2-pyridinyl]ethane-1,2-diol is OC[C@H](O)c1cc(NCCN2CCOCC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of (1R)-1-[6-[4-(4-fluorophenoxy)phenyl]-4-(2-morpholin-4-ylethylamino)-2-pyridinyl]ethane-1,2-diol?
The InChIKey is LBWKXEJCRASSJB-VWLOTQADSA-N. The full InChI is InChI=1S/C25H28FN3O4/c26-19-3-7-22(8-4-19)33-21-5-1-18(2-6-21)23-15-20(16-24(28-23)25(31)17-30)27-9-10-29-11-13-32-14-12-29/h1-8,15-16,25,30-31H,9-14,17H2,(H,27,28)/t25-/m0/s1.
What are the key properties of (1R)-1-[6-[4-(4-fluorophenoxy)phenyl]-4-(2-morpholin-4-ylethylamino)-2-pyridinyl]ethane-1,2-diol?
(1R)-1-[6-[4-(4-fluorophenoxy)phenyl]-4-(2-morpholin-4-ylethylamino)-2-pyridinyl]ethane-1,2-diol has a molecular weight of 453.51 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[6-[4-(4-fluorophenoxy)phenyl]-4-(2-morpholin-4-ylethylamino)-2-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 66806395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).