2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid

C27H25FN2O7 — CID 69427414

IUPAC2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CNC(=O)c2cccnc2OC2=COC(Cc3ccccc3)O2)c(F)c1)C(=O)O
InChIInChI=1S/C27H25FN2O7/c1-27(2,26(32)33)37-19-11-10-18(21(28)14-19)15-30-24(31)20-9-6-12-29-25(20)36-23-16-34-22(35-23)13-17-7-4-3-5-8-17/h3-12,14,16,22H,13,15H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyLCPWGPFRGAAYNU-UHFFFAOYSA-N
MW508.50 g/mol
LogP4.19
Rot. Bonds10

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

2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid (PubChem CID 69427414) has the molecular formula C27H25FN2O7 and a molecular weight of 508.50 g/mol. Its IUPAC name is 2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid
PubChem CID69427414
Molecular FormulaC27H25FN2O7
Molecular Weight508.50 g/mol
Exact Mass508.16
IUPAC Name2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CNC(=O)c2cccnc2OC2=COC(Cc3ccccc3)O2)c(F)c1)C(=O)O
InChIInChI=1S/C27H25FN2O7/c1-27(2,26(32)33)37-19-11-10-18(21(28)14-19)15-30-24(31)20-9-6-12-29-25(20)36-23-16-34-22(35-23)13-17-7-4-3-5-8-17/h3-12,14,16,22H,13,15H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyLCPWGPFRGAAYNU-UHFFFAOYSA-N
XLogP4.19
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

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-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]-5-fluoropyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]propanoic acid
CID 69423738
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-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid
CID 22610171
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
ethyl 2-[3-fluoro-4-[[[2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]phenyl]acetate
CID 69414854
1-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
CID 10114810
N-[[2-fluoro-4-[4-(3-hydroxy-3-methylbutan-2-yl)oxyphenyl]phenyl]methyl]-2-(4-fluorophenoxy)pyridine-3-carboxamide
CID 10208094
N-[(2-fluorophenyl)methyl]-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 31900375
N-[(2-chlorophenyl)methyl]-2-(2,4-difluorophenoxy)pyridine-3-carboxamide
CID 22612146
2-methoxy-N-[(3-phenoxyphenyl)methyl]pyridine-3-carboxamide
CID 39576822
N-[[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl]furan-2-carboxamide
CID 25289025

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid (CID 69427414) is 2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(CNC(=O)c2cccnc2OC2=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]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid?
The InChIKey is LCPWGPFRGAAYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O7/c1-27(2,26(32)33)37-19-11-10-18(21(28)14-19)15-30-24(31)20-9-6-12-29-25(20)36-23-16-34-22(35-23)13-17-7-4-3-5-8-17/h3-12,14,16,22H,13,15H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid?
2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid has a molecular weight of 508.50 g/mol, XLogP of 4.19, 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]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 69427414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).