3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid

C23H22F2N6O4 — CID 169192768

About 3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid

3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid (PubChem CID 169192768) has the molecular formula C23H22F2N6O4 and a molecular weight of 484.46 g/mol. Its IUPAC name is 3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid
• PubChem CID: 169192768
• Molecular Formula: C23H22F2N6O4
• Molecular Weight: 484.46 g/mol
• Exact Mass: 484.17
• IUPAC Name: 3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid
• SMILES: N#Cc1cc(-c2nc(N3CCc4cc(CNCCC(=O)O)ccc43)no2)cnc1OC(CF)CF
• InChI: InChI=1S/C23H22F2N6O4/c24-9-18(10-25)34-21-16(11-26)8-17(13-28-21)22-29-23(30-35-22)31-6-4-15-7-14(1-2-19(15)31)12-27-5-3-20(32)33/h1-2,7-8,13,18,27H,3-6,9-10,12H2,(H,32,33)
• InChIKey: LMQKSMLMKVHTKY-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 137.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.46
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid?

The IUPAC name of 3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid (CID 169192768) is 3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid.

What is the SMILES notation for 3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid?

The canonical SMILES for 3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid is N#Cc1cc(-c2nc(N3CCc4cc(CNCCC(=O)O)ccc43)no2)cnc1OC(CF)CF.

What is the InChIKey of 3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid?

The InChIKey is LMQKSMLMKVHTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O4/c24-9-18(10-25)34-21-16(11-26)8-17(13-28-21)22-29-23(30-35-22)31-6-4-15-7-14(1-2-19(15)31)12-27-5-3-20(32)33/h1-2,7-8,13,18,27H,3-6,9-10,12H2,(H,32,33).

What are the key properties of 3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid?

3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid has a molecular weight of 484.46 g/mol, XLogP of 2.95, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[5-[5-cyano-6-(1,3-difluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-5-yl]methylamino]propanoic acid is sourced from PubChem (CID 169192768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).