3-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoic acid

C23H26FN3O3S — CID 72798426

About 3-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoic acid

3-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoic acid (PubChem CID 72798426) has the molecular formula C23H26FN3O3S and a molecular weight of 443.54 g/mol. Its IUPAC name is 3-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoic acid
• PubChem CID: 72798426
• Molecular Formula: C23H26FN3O3S
• Molecular Weight: 443.54 g/mol
• Exact Mass: 443.17
• IUPAC Name: 3-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoic acid
• SMILES: O=C(O)CCn1cc(C=C2CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)cn1
• InChI: InChI=1S/C23H26FN3O3S/c24-19-4-2-1-3-18(19)22(23(30)16-5-6-16)26-9-7-20(31)17(14-26)11-15-12-25-27(13-15)10-8-21(28)29/h1-4,11-13,16,20,22,31H,5-10,14H2,(H,28,29)
• InChIKey: CGAJBVSWSWXLHF-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 75.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.54
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoic acid?

The IUPAC name of 3-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoic acid (CID 72798426) is 3-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoic acid.

What is the SMILES notation for 3-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoic acid?

The canonical SMILES for 3-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoic acid is O=C(O)CCn1cc(C=C2CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)cn1.

What is the InChIKey of 3-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoic acid?

The InChIKey is CGAJBVSWSWXLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3S/c24-19-4-2-1-3-18(19)22(23(30)16-5-6-16)26-9-7-20(31)17(14-26)11-15-12-25-27(13-15)10-8-21(28)29/h1-4,11-13,16,20,22,31H,5-10,14H2,(H,28,29).

What are the key properties of 3-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoic acid?

3-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoic acid has a molecular weight of 443.54 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 72798426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).