3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid

C24H25F3N4O7 — CID 10030148

IUPAC3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCNc1cccc(CCCc2noc(CC(CC(=O)O)c3ccc4c(c3)OCO4)n2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O5.C2HF3O2/c1-23-19-6-2-4-16(24-19)5-3-7-20-25-21(31-26-20)11-15(12-22(27)28)14-8-9-17-18(10-14)30-13-29-17;3-2(4,5)1(6)7/h2,4,6,8-10,15H,3,5,7,11-13H2,1H3,(H,23,24)(H,27,28);(H,6,7)
InChIKeySLIDGZDMLLZQCI-UHFFFAOYSA-N
MW538.48 g/mol
LogP3.84
Rot. Bonds10

About 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid

3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 10030148) has the molecular formula C24H25F3N4O7 and a molecular weight of 538.48 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID10030148
Molecular FormulaC24H25F3N4O7
Molecular Weight538.48 g/mol
Exact Mass538.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCNc1cccc(CCCc2noc(CC(CC(=O)O)c3ccc4c(c3)OCO4)n2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O5.C2HF3O2/c1-23-19-6-2-4-16(24-19)5-3-7-20-25-21(31-26-20)11-15(12-22(27)28)14-8-9-17-18(10-14)30-13-29-17;3-2(4,5)1(6)7/h2,4,6,8-10,15H,3,5,7,11-13H2,1H3,(H,23,24)(H,27,28);(H,6,7)
InChIKeySLIDGZDMLLZQCI-UHFFFAOYSA-N
XLogP3.84
TPSA156.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.48
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid (CID 10030148) is 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid is CNc1cccc(CCCc2noc(CC(CC(=O)O)c3ccc4c(c3)OCO4)n2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SLIDGZDMLLZQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5.C2HF3O2/c1-23-19-6-2-4-16(24-19)5-3-7-20-25-21(31-26-20)11-15(12-22(27)28)14-8-9-17-18(10-14)30-13-29-17;3-2(4,5)1(6)7/h2,4,6,8-10,15H,3,5,7,11-13H2,1H3,(H,23,24)(H,27,28);(H,6,7).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid?
3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 538.48 g/mol, XLogP of 3.84, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10030148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).