2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid

C24H21FN2O7 — CID 22610171

IUPAC2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)O
InChIInChI=1S/C24H21FN2O7/c1-24(2,23(29)30)34-16-6-5-14(18(25)10-16)12-27-21(28)17-4-3-9-26-22(17)33-15-7-8-19-20(11-15)32-13-31-19/h3-11H,12-13H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyNMNHQILODKDABC-UHFFFAOYSA-N
MW468.44 g/mol
LogP3.91
Rot. Bonds8

About 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid

2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid (PubChem CID 22610171) has the molecular formula C24H21FN2O7 and a molecular weight of 468.44 g/mol. Its IUPAC name is 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid
PubChem CID22610171
Molecular FormulaC24H21FN2O7
Molecular Weight468.44 g/mol
Exact Mass468.13
IUPAC Name2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)O
InChIInChI=1S/C24H21FN2O7/c1-24(2,23(29)30)34-16-6-5-14(18(25)10-16)12-27-21(28)17-4-3-9-26-22(17)33-15-7-8-19-20(11-15)32-13-31-19/h3-11H,12-13H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyNMNHQILODKDABC-UHFFFAOYSA-N
XLogP3.91
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid with MolForge

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Related Compounds

1-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
CID 10114810
2-[4-[[[2-[(2-benzyl-1,3-dioxol-4-yl)oxy]pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid
CID 69427414
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-(1,3-benzodioxol-5-yloxy)-5-fluoro-N-[(2-fluoro-4-hydroxyphenyl)methyl]pyridine-3-carboxamide
CID 22610174
methyl 3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]phenyl]benzoate
CID 20601404
2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]cyclohexyl]oxyacetic acid
CID 10180963
tert-butyl N-[4-[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]carbamate
CID 20872670
N-[[4-[2-(1-aminoethylideneamino)-2-iminoethoxy]-2-fluorophenyl]methyl]-2-(1,3-benzodioxol-5-yloxy)-5-fluoropyridine-3-carboxamide
CID 142157881
N-[[2-fluoro-4-[4-(3-hydroxy-3-methylbutan-2-yl)oxyphenyl]phenyl]methyl]-2-(4-fluorophenoxy)pyridine-3-carboxamide
CID 10208094
[4-[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]cyclohexyl]azanium
CID 58591180
ethyl 2-[3-fluoro-4-[[[2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]phenyl]acetate
CID 69414854
N-(4-aminocyclohexyl)-2-(1,3-benzodioxol-5-yloxy)pyridine-3-carboxamide;hydrochloride
CID 22058434

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid (CID 22610171) is 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)O.
What is the InChIKey of 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid?
The InChIKey is NMNHQILODKDABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O7/c1-24(2,23(29)30)34-16-6-5-14(18(25)10-16)12-27-21(28)17-4-3-9-26-22(17)33-15-7-8-19-20(11-15)32-13-31-19/h3-11H,12-13H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid?
2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid has a molecular weight of 468.44 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 22610171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).