2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid

C26H22F2N2O7 — CID 69423738

IUPAC2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid
SMILESCC(Oc1ccc(CNC(=O)c2cc(F)cnc2OC2=COC(Cc3ccccc3)O2)c(F)c1)C(=O)O
InChIInChI=1S/C26H22F2N2O7/c1-15(26(32)33)35-19-8-7-17(21(28)11-19)12-29-24(31)20-10-18(27)13-30-25(20)37-23-14-34-22(36-23)9-16-5-3-2-4-6-16/h2-8,10-11,13-15,22H,9,12H2,1H3,(H,29,31)(H,32,33)
InChIKeyPKVAKHLVJSJSAV-UHFFFAOYSA-N
MW512.47 g/mol
LogP3.93
Rot. Bonds10

About 2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid

2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid (PubChem CID 69423738) has the molecular formula C26H22F2N2O7 and a molecular weight of 512.47 g/mol. Its IUPAC name is 2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid
PubChem CID69423738
Molecular FormulaC26H22F2N2O7
Molecular Weight512.47 g/mol
Exact Mass512.14
IUPAC Name2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid
SMILESCC(Oc1ccc(CNC(=O)c2cc(F)cnc2OC2=COC(Cc3ccccc3)O2)c(F)c1)C(=O)O
InChIInChI=1S/C26H22F2N2O7/c1-15(26(32)33)35-19-8-7-17(21(28)11-19)12-29-24(31)20-10-18(27)13-30-25(20)37-23-14-34-22(36-23)9-16-5-3-2-4-6-16/h2-8,10-11,13-15,22H,9,12H2,1H3,(H,29,31)(H,32,33)
InChIKeyPKVAKHLVJSJSAV-UHFFFAOYSA-N
XLogP3.93
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.47
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid
CID 69427414
ethyl 1-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylate
CID 69418017
2-[3-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]cyclopent-3-en-1-yl]oxypropanoic acid
CID 69425998
N-[(2,4-difluorophenyl)methyl]-5-fluoro-2-methoxypyridine-3-carboxamide
CID 171547542
N-benzyl-2-(4-cyclopentylphenoxy)-5-fluoropyridine-3-carboxamide
CID 141112093
2-(1,3-benzodioxol-5-yloxy)-5-fluoro-N-[(2-fluoro-4-hydroxyphenyl)methyl]pyridine-3-carboxamide
CID 22610174
4-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]-3-methylbenzoic acid
CID 58905325
4-[[[5-fluoro-2-(4-phenylmethoxyphenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid
CID 91108177
2-[4-[[[2-[(4-benzyl-1,2,5-thiadiazol-3-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid
CID 69424601
2-(2,5-dichlorophenoxy)-5-fluoro-N-[(2-methoxy-3-pyridinyl)methyl]pyridine-3-carboxamide
CID 91350937
N-[[4-[2-(1-aminoethylideneamino)-2-iminoethoxy]-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carboxamide
CID 142157881
2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid
CID 22610171

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid?
The IUPAC name of 2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid (CID 69423738) is 2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid?
The canonical SMILES for 2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid is CC(Oc1ccc(CNC(=O)c2cc(F)cnc2OC2=COC(Cc3ccccc3)O2)c(F)c1)C(=O)O.
What is the InChIKey of 2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid?
The InChIKey is PKVAKHLVJSJSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O7/c1-15(26(32)33)35-19-8-7-17(21(28)11-19)12-29-24(31)20-10-18(27)13-30-25(20)37-23-14-34-22(36-23)9-16-5-3-2-4-6-16/h2-8,10-11,13-15,22H,9,12H2,1H3,(H,29,31)(H,32,33).
What are the key properties of 2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid?
2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid has a molecular weight of 512.47 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid is sourced from PubChem (CID 69423738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).