N'-[(1S)-2-amino-2-oxo-1-phenylethyl]-N-[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]propanediamide

C22H20FN5O4 — CID 59853083

IUPACN'-[(1S)-2-amino-2-oxo-1-phenylethyl]-N-[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]propanediamide
SMILESNC(=O)[C@@H](NC(=O)CC(=O)Nc1ccc(Oc2ccnc(N)c2)c(F)c1)c1ccccc1
InChIInChI=1S/C22H20FN5O4/c23-16-10-14(6-7-17(16)32-15-8-9-26-18(24)11-15)27-19(29)12-20(30)28-21(22(25)31)13-4-2-1-3-5-13/h1-11,21H,12H2,(H2,24,26)(H2,25,31)(H,27,29)(H,28,30)/t21-/m0/s1
InChIKeyFCAIHPSDDPAHER-NRFANRHFSA-N
MW437.43 g/mol
LogP2.27
Rot. Bonds8

About N'-[(1S)-2-amino-2-oxo-1-phenylethyl]-N-[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]propanediamide

N'-[(1S)-2-amino-2-oxo-1-phenylethyl]-N-[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]propanediamide (PubChem CID 59853083) has the molecular formula C22H20FN5O4 and a molecular weight of 437.43 g/mol. Its IUPAC name is N'-[(1S)-2-amino-2-oxo-1-phenylethyl]-N-[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]propanediamide.

Molecular Properties

Compound NameN'-[(1S)-2-amino-2-oxo-1-phenylethyl]-N-[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]propanediamide
PubChem CID59853083
Molecular FormulaC22H20FN5O4
Molecular Weight437.43 g/mol
Exact Mass437.15
IUPAC NameN'-[(1S)-2-amino-2-oxo-1-phenylethyl]-N-[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]propanediamide
SMILESNC(=O)[C@@H](NC(=O)CC(=O)Nc1ccc(Oc2ccnc(N)c2)c(F)c1)c1ccccc1
InChIInChI=1S/C22H20FN5O4/c23-16-10-14(6-7-17(16)32-15-8-9-26-18(24)11-15)27-19(29)12-20(30)28-21(22(25)31)13-4-2-1-3-5-13/h1-11,21H,12H2,(H2,24,26)(H2,25,31)(H,27,29)(H,28,30)/t21-/m0/s1
InChIKeyFCAIHPSDDPAHER-NRFANRHFSA-N
XLogP2.27
TPSA149.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.43
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(2-carbamoyl-4-pyridinyl)oxy]-3-fluoroanilino]-3-oxopropanoic acid
CID 141149507
N-[[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-2-(3-hydroxyphenyl)acetamide
CID 11589321
2-(2-amino-1-phenylethyl)-N'-[4-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]propanediamide
CID 66917607
N-[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]-2-(4-fluoroanilino)pyridine-4-carboxamide
CID 46851683
2-[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]-N'-cyclohexylpropanediamide
CID 66917598
N-[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]-5-chloro-2-oxo-1H-pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 46851690
[4-[(2-amino-4-pyridinyl)oxy]-2-fluorophenyl] N-benzylcarbamate
CID 91573991
N-(2-amino-2-oxo-1-phenylethyl)-3-(3-fluoro-4-methoxyphenyl)propanamide
CID 51315396
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]-2-phenylacetamide
CID 94514859
N'-[4-[(2-amino-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]-N-(4-fluorophenyl)propanediamide
CID 23153165
2-[[2-(2-hydroxyphenoxy)acetyl]amino]-2-phenylacetamide
CID 78840056
2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-2-phenylacetamide
CID 56811334

Frequently Asked Questions

What is the IUPAC name of N'-[(1S)-2-amino-2-oxo-1-phenylethyl]-N-[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]propanediamide?
The IUPAC name of N'-[(1S)-2-amino-2-oxo-1-phenylethyl]-N-[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]propanediamide (CID 59853083) is N'-[(1S)-2-amino-2-oxo-1-phenylethyl]-N-[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]propanediamide.
What is the SMILES notation for N'-[(1S)-2-amino-2-oxo-1-phenylethyl]-N-[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]propanediamide?
The canonical SMILES for N'-[(1S)-2-amino-2-oxo-1-phenylethyl]-N-[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]propanediamide is NC(=O)[C@@H](NC(=O)CC(=O)Nc1ccc(Oc2ccnc(N)c2)c(F)c1)c1ccccc1.
What is the InChIKey of N'-[(1S)-2-amino-2-oxo-1-phenylethyl]-N-[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]propanediamide?
The InChIKey is FCAIHPSDDPAHER-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20FN5O4/c23-16-10-14(6-7-17(16)32-15-8-9-26-18(24)11-15)27-19(29)12-20(30)28-21(22(25)31)13-4-2-1-3-5-13/h1-11,21H,12H2,(H2,24,26)(H2,25,31)(H,27,29)(H,28,30)/t21-/m0/s1.
What are the key properties of N'-[(1S)-2-amino-2-oxo-1-phenylethyl]-N-[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]propanediamide?
N'-[(1S)-2-amino-2-oxo-1-phenylethyl]-N-[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]propanediamide has a molecular weight of 437.43 g/mol, XLogP of 2.27, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S)-2-amino-2-oxo-1-phenylethyl]-N-[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]propanediamide is sourced from PubChem (CID 59853083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).