2-(2-amino-1-phenylethyl)-N'-[4-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]propanediamide

C22H21F2N5O3 — CID 66917607

IUPAC2-(2-amino-1-phenylethyl)-N'-[4-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]propanediamide
SMILESNCC(c1ccccc1)C(C(N)=O)C(=O)Nc1cc(F)c(Oc2ccnc(N)c2)cc1F
InChIInChI=1S/C22H21F2N5O3/c23-15-10-18(32-13-6-7-28-19(26)8-13)16(24)9-17(15)29-22(31)20(21(27)30)14(11-25)12-4-2-1-3-5-12/h1-10,14,20H,11,25H2,(H2,26,28)(H2,27,30)(H,29,31)
InChIKeyRTEDNNLCIITAJD-UHFFFAOYSA-N
MW441.44 g/mol
LogP2.52
Rot. Bonds8

About 2-(2-amino-1-phenylethyl)-N'-[4-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]propanediamide

2-(2-amino-1-phenylethyl)-N'-[4-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]propanediamide (PubChem CID 66917607) has the molecular formula C22H21F2N5O3 and a molecular weight of 441.44 g/mol. Its IUPAC name is 2-(2-amino-1-phenylethyl)-N'-[4-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]propanediamide.

Molecular Properties

Compound Name2-(2-amino-1-phenylethyl)-N'-[4-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]propanediamide
PubChem CID66917607
Molecular FormulaC22H21F2N5O3
Molecular Weight441.44 g/mol
Exact Mass441.16
IUPAC Name2-(2-amino-1-phenylethyl)-N'-[4-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]propanediamide
SMILESNCC(c1ccccc1)C(C(N)=O)C(=O)Nc1cc(F)c(Oc2ccnc(N)c2)cc1F
InChIInChI=1S/C22H21F2N5O3/c23-15-10-18(32-13-6-7-28-19(26)8-13)16(24)9-17(15)29-22(31)20(21(27)30)14(11-25)12-4-2-1-3-5-12/h1-10,14,20H,11,25H2,(H2,26,28)(H2,27,30)(H,29,31)
InChIKeyRTEDNNLCIITAJD-UHFFFAOYSA-N
XLogP2.52
TPSA146.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.52
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-1-phenylethyl)-N'-[4-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]propanediamide?
The IUPAC name of 2-(2-amino-1-phenylethyl)-N'-[4-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]propanediamide (CID 66917607) is 2-(2-amino-1-phenylethyl)-N'-[4-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]propanediamide.
What is the SMILES notation for 2-(2-amino-1-phenylethyl)-N'-[4-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]propanediamide?
The canonical SMILES for 2-(2-amino-1-phenylethyl)-N'-[4-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]propanediamide is NCC(c1ccccc1)C(C(N)=O)C(=O)Nc1cc(F)c(Oc2ccnc(N)c2)cc1F.
What is the InChIKey of 2-(2-amino-1-phenylethyl)-N'-[4-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]propanediamide?
The InChIKey is RTEDNNLCIITAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O3/c23-15-10-18(32-13-6-7-28-19(26)8-13)16(24)9-17(15)29-22(31)20(21(27)30)14(11-25)12-4-2-1-3-5-12/h1-10,14,20H,11,25H2,(H2,26,28)(H2,27,30)(H,29,31).
What are the key properties of 2-(2-amino-1-phenylethyl)-N'-[4-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]propanediamide?
2-(2-amino-1-phenylethyl)-N'-[4-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]propanediamide has a molecular weight of 441.44 g/mol, XLogP of 2.52, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1-phenylethyl)-N'-[4-[(2-amino-4-pyridinyl)oxy]-2,5-difluorophenyl]propanediamide is sourced from PubChem (CID 66917607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).