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

C23H22FN3O5 — CID 57406428

IUPAC(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-[(2-methoxyacetyl)amino]propanamide
SMILESCOCC(=O)N[C@@H](CO)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C23H22FN3O5/c1-31-14-22(29)26-20(13-28)23(30)27-21-4-2-3-19(25-21)15-5-9-17(10-6-15)32-18-11-7-16(24)8-12-18/h2-12,20,28H,13-14H2,1H3,(H,26,29)(H,25,27,30)/t20-/m0/s1
InChIKeyXXPWXSBMDPUBDL-FQEVSTJZSA-N
MW439.44 g/mol
LogP2.74
Rot. Bonds9

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

(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-[(2-methoxyacetyl)amino]propanamide (PubChem CID 57406428) has the molecular formula C23H22FN3O5 and a molecular weight of 439.44 g/mol. Its IUPAC name is (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-[(2-methoxyacetyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-[(2-methoxyacetyl)amino]propanamide
PubChem CID57406428
Molecular FormulaC23H22FN3O5
Molecular Weight439.44 g/mol
Exact Mass439.15
IUPAC Name(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-[(2-methoxyacetyl)amino]propanamide
SMILESCOCC(=O)N[C@@H](CO)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C23H22FN3O5/c1-31-14-22(29)26-20(13-28)23(30)27-21-4-2-3-19(25-21)15-5-9-17(10-6-15)32-18-11-7-16(24)8-12-18/h2-12,20,28H,13-14H2,1H3,(H,26,29)(H,25,27,30)/t20-/m0/s1
InChIKeyXXPWXSBMDPUBDL-FQEVSTJZSA-N
XLogP2.74
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 52.74
H-Bond Donors ≤ 53
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-methoxyacetyl)amino]propanamide?
The IUPAC name of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-[(2-methoxyacetyl)amino]propanamide (CID 57406428) is (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-[(2-methoxyacetyl)amino]propanamide.
What is the SMILES notation for (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-[(2-methoxyacetyl)amino]propanamide?
The canonical SMILES for (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-[(2-methoxyacetyl)amino]propanamide is COCC(=O)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-methoxyacetyl)amino]propanamide?
The InChIKey is XXPWXSBMDPUBDL-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22FN3O5/c1-31-14-22(29)26-20(13-28)23(30)27-21-4-2-3-19(25-21)15-5-9-17(10-6-15)32-18-11-7-16(24)8-12-18/h2-12,20,28H,13-14H2,1H3,(H,26,29)(H,25,27,30)/t20-/m0/s1.
What are the key properties of (2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-[(2-methoxyacetyl)amino]propanamide?
(2S)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-hydroxy-2-[(2-methoxyacetyl)amino]propanamide has a molecular weight of 439.44 g/mol, XLogP of 2.74, 9 rotatable bonds, 3 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-methoxyacetyl)amino]propanamide is sourced from PubChem (CID 57406428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).