3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid

C₂₆H₂₇FN₄O₅ — CID 118275458

About 3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid

3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid (PubChem CID 118275458) has the molecular formula C₂₆H₂₇FN₄O₅ and a molecular weight of 494.52 g/mol. Its IUPAC name is 3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid
• PubChem CID: 118275458
• Molecular Formula: C₂₆H₂₇FN₄O₅
• Molecular Weight: 494.52 g/mol
• Exact Mass: 494.20
• IUPAC Name: 3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid
• SMILES: O=C(Nc1ccc(C2CCC3(CCC(C(=O)O)CC3)CO2)nc1)c1nnc(Cc2cccc(F)c2)o1
• InChI: InChI=1S/C26H27FN4O5/c27-18-3-1-2-16(12-18)13-22-30-31-24(36-22)23(32)29-19-4-5-20(28-14-19)21-8-11-26(15-35-21)9-6-17(7-10-26)25(33)34/h1-5,12,14,17,21H,6-11,13,15H2,(H,29,32)(H,33,34)
• InChIKey: PJWRIUGEYIAFOM-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 127.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.52
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid?

The IUPAC name of 3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid (CID 118275458) is 3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid.

What is the SMILES notation for 3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid?

The canonical SMILES for 3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid is O=C(Nc1ccc(C2CCC3(CCC(C(=O)O)CC3)CO2)nc1)c1nnc(Cc2cccc(F)c2)o1.

What is the InChIKey of 3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid?

The InChIKey is PJWRIUGEYIAFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O5/c27-18-3-1-2-16(12-18)13-22-30-31-24(36-22)23(32)29-19-4-5-20(28-14-19)21-8-11-26(15-35-21)9-6-17(7-10-26)25(33)34/h1-5,12,14,17,21H,6-11,13,15H2,(H,29,32)(H,33,34).

What are the key properties of 3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid?

3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid has a molecular weight of 494.52 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]-2-oxaspiro[5.5]undecane-9-carboxylic acid is sourced from PubChem (CID 118275458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118275458 — identifiers, structure, computed properties (public domain)

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