2-[bis(2-hydroxyethyl)amino]ethanol;[[5-(3-fluorophenyl)-3-hydroxypyridine-2-carbonyl]amino] acetate

C20H26FN3O7 — CID 172862946

IUPAC2-[bis(2-hydroxyethyl)amino]ethanol;[[5-(3-fluorophenyl)-3-hydroxypyridine-2-carbonyl]amino] acetate
SMILESCC(=O)ONC(=O)c1ncc(-c2cccc(F)c2)cc1O.OCCN(CCO)CCO
InChIInChI=1S/C14H11FN2O4.C6H15NO3/c1-8(18)21-17-14(20)13-12(19)6-10(7-16-13)9-3-2-4-11(15)5-9;8-4-1-7(2-5-9)3-6-10/h2-7,19H,1H3,(H,17,20);8-10H,1-6H2
InChIKeyZPHFTZVKKOUPKU-UHFFFAOYSA-N
MW439.44 g/mol
LogP0.07
Rot. Bonds8

About 2-[bis(2-hydroxyethyl)amino]ethanol;[[5-(3-fluorophenyl)-3-hydroxypyridine-2-carbonyl]amino] acetate

2-[bis(2-hydroxyethyl)amino]ethanol;[[5-(3-fluorophenyl)-3-hydroxypyridine-2-carbonyl]amino] acetate (PubChem CID 172862946) has the molecular formula C20H26FN3O7 and a molecular weight of 439.44 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanol;[[5-(3-fluorophenyl)-3-hydroxypyridine-2-carbonyl]amino] acetate.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanol;[[5-(3-fluorophenyl)-3-hydroxypyridine-2-carbonyl]amino] acetate
PubChem CID172862946
Molecular FormulaC20H26FN3O7
Molecular Weight439.44 g/mol
Exact Mass439.18
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanol;[[5-(3-fluorophenyl)-3-hydroxypyridine-2-carbonyl]amino] acetate
SMILESCC(=O)ONC(=O)c1ncc(-c2cccc(F)c2)cc1O.OCCN(CCO)CCO
InChIInChI=1S/C14H11FN2O4.C6H15NO3/c1-8(18)21-17-14(20)13-12(19)6-10(7-16-13)9-3-2-4-11(15)5-9;8-4-1-7(2-5-9)3-6-10/h2-7,19H,1H3,(H,17,20);8-10H,1-6H2
InChIKeyZPHFTZVKKOUPKU-UHFFFAOYSA-N
XLogP0.07
TPSA152.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 50.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-methylethanamine;[[5-(3-fluorophenyl)-3-hydroxypyridine-2-carbonyl]amino] acetate
CID 172856144
2-[[5-(3-fluorophenyl)-3-hydroxypyridine-2-carbonyl]amino]acetate;2-hydroxyethylazanium
CID 140602466
potassium 2-[[5-(3-fluorophenyl)-3-hydroxypyridine-2-carbonyl]amino]acetate
CID 71491831
2-[[5-(3-fluorophenyl)-3-hydroxypyridine-2-carbonyl]amino]acetyl iodide
CID 118266893
5-(3-fluorophenyl)-3-hydroxypyridine-2-carboxamide
CID 71087940
2-[[5-(3-fluorophenyl)-3-hydroxypyridine-2-carbonyl]amino]butanoic acid
CID 71093055
ethyl 4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 157404899
4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanamide
CID 158403612
4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-N-methyl-4-oxobutanamide
CID 160943915
CID 145160317
CID 145160317
2-[deuterio-[3-deuteriooxy-5-(3-fluorophenyl)pyridine-2-carbonyl]amino]acetic acid
CID 140848116
1-[3-amino-5-(3-fluorophenyl)-2-pyridinyl]-2-methylpropan-1-one
CID 176580025

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;[[5-(3-fluorophenyl)-3-hydroxypyridine-2-carbonyl]amino] acetate?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanol;[[5-(3-fluorophenyl)-3-hydroxypyridine-2-carbonyl]amino] acetate (CID 172862946) is 2-[bis(2-hydroxyethyl)amino]ethanol;[[5-(3-fluorophenyl)-3-hydroxypyridine-2-carbonyl]amino] acetate.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanol;[[5-(3-fluorophenyl)-3-hydroxypyridine-2-carbonyl]amino] acetate?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanol;[[5-(3-fluorophenyl)-3-hydroxypyridine-2-carbonyl]amino] acetate is CC(=O)ONC(=O)c1ncc(-c2cccc(F)c2)cc1O.OCCN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanol;[[5-(3-fluorophenyl)-3-hydroxypyridine-2-carbonyl]amino] acetate?
The InChIKey is ZPHFTZVKKOUPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O4.C6H15NO3/c1-8(18)21-17-14(20)13-12(19)6-10(7-16-13)9-3-2-4-11(15)5-9;8-4-1-7(2-5-9)3-6-10/h2-7,19H,1H3,(H,17,20);8-10H,1-6H2.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanol;[[5-(3-fluorophenyl)-3-hydroxypyridine-2-carbonyl]amino] acetate?
2-[bis(2-hydroxyethyl)amino]ethanol;[[5-(3-fluorophenyl)-3-hydroxypyridine-2-carbonyl]amino] acetate has a molecular weight of 439.44 g/mol, XLogP of 0.07, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanol;[[5-(3-fluorophenyl)-3-hydroxypyridine-2-carbonyl]amino] acetate is sourced from PubChem (CID 172862946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).