(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]propanamide

C22H20FN3O5 — CID 57405559

IUPAC(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]propanamide
SMILESO=C(CO)N[C@@H](CO)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C22H20FN3O5/c23-15-6-10-17(11-7-15)31-16-8-4-14(5-9-16)18-2-1-3-20(24-18)26-22(30)19(12-27)25-21(29)13-28/h1-11,19,27-28H,12-13H2,(H,25,29)(H,24,26,30)/t19-/m0/s1
InChIKeyCEJYQWUEJRODQA-IBGZPJMESA-N
MW425.42 g/mol
LogP2.09
Rot. Bonds8

About (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]propanamide

(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]propanamide (PubChem CID 57405559) has the molecular formula C22H20FN3O5 and a molecular weight of 425.42 g/mol. Its IUPAC name is (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]propanamide
PubChem CID57405559
Molecular FormulaC22H20FN3O5
Molecular Weight425.42 g/mol
Exact Mass425.14
IUPAC Name(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]propanamide
SMILESO=C(CO)N[C@@H](CO)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C22H20FN3O5/c23-15-6-10-17(11-7-15)31-16-8-4-14(5-9-16)18-2-1-3-20(24-18)26-22(30)19(12-27)25-21(29)13-28/h1-11,19,27-28H,12-13H2,(H,25,29)(H,24,26,30)/t19-/m0/s1
InChIKeyCEJYQWUEJRODQA-IBGZPJMESA-N
XLogP2.09
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]propanamide?
The IUPAC name of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]propanamide (CID 57405559) is (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]propanamide.
What is the SMILES notation for (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]propanamide?
The canonical SMILES for (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]propanamide is O=C(CO)N[C@@H](CO)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]propanamide?
The InChIKey is CEJYQWUEJRODQA-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20FN3O5/c23-15-6-10-17(11-7-15)31-16-8-4-14(5-9-16)18-2-1-3-20(24-18)26-22(30)19(12-27)25-21(29)13-28/h1-11,19,27-28H,12-13H2,(H,25,29)(H,24,26,30)/t19-/m0/s1.
What are the key properties of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]propanamide?
(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]propanamide has a molecular weight of 425.42 g/mol, XLogP of 2.09, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-[(2-hydroxyacetyl)amino]propanamide is sourced from PubChem (CID 57405559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).