1-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid

C24H19FN2O6 — CID 10114810

IUPAC1-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCc1ccc(C2(C(=O)O)CC2)cc1F)c1cccnc1Oc1ccc2c(c1)OCO2
InChIInChI=1S/C24H19FN2O6/c25-18-10-15(24(7-8-24)23(29)30)4-3-14(18)12-27-21(28)17-2-1-9-26-22(17)33-16-5-6-19-20(11-16)32-13-31-19/h1-6,9-11H,7-8,12-13H2,(H,27,28)(H,29,30)
InChIKeyBMONDNWPBBZNGA-UHFFFAOYSA-N
MW450.42 g/mol
LogP3.79
Rot. Bonds7

About 1-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid

1-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid (PubChem CID 10114810) has the molecular formula C24H19FN2O6 and a molecular weight of 450.42 g/mol. Its IUPAC name is 1-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
PubChem CID10114810
Molecular FormulaC24H19FN2O6
Molecular Weight450.42 g/mol
Exact Mass450.12
IUPAC Name1-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
SMILESO=C(NCc1ccc(C2(C(=O)O)CC2)cc1F)c1cccnc1Oc1ccc2c(c1)OCO2
InChIInChI=1S/C24H19FN2O6/c25-18-10-15(24(7-8-24)23(29)30)4-3-14(18)12-27-21(28)17-2-1-9-26-22(17)33-16-5-6-19-20(11-16)32-13-31-19/h1-6,9-11H,7-8,12-13H2,(H,27,28)(H,29,30)
InChIKeyBMONDNWPBBZNGA-UHFFFAOYSA-N
XLogP3.79
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid (CID 10114810) is 1-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid is O=C(NCc1ccc(C2(C(=O)O)CC2)cc1F)c1cccnc1Oc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid?
The InChIKey is BMONDNWPBBZNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O6/c25-18-10-15(24(7-8-24)23(29)30)4-3-14(18)12-27-21(28)17-2-1-9-26-22(17)33-16-5-6-19-20(11-16)32-13-31-19/h1-6,9-11H,7-8,12-13H2,(H,27,28)(H,29,30).
What are the key properties of 1-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid?
1-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid has a molecular weight of 450.42 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 10114810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).