tert-butyl 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]propanoate

C27H30F2N6O4 — CID 169192887

About tert-butyl 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]propanoate

tert-butyl 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]propanoate (PubChem CID 169192887) has the molecular formula C27H30F2N6O4 and a molecular weight of 540.57 g/mol. Its IUPAC name is tert-butyl 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]propanoate.

Molecular Properties

• Compound Name: tert-butyl 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]propanoate
• PubChem CID: 169192887
• Molecular Formula: C27H30F2N6O4
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.23
• IUPAC Name: tert-butyl 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]propanoate
• SMILES: CC(C)(C)OC(=O)CCNCc1ccc2c(c1)CCN2c1noc(-c2cnc(OC(CF)CF)c(C#N)c2)n1
• InChI: InChI=1S/C27H30F2N6O4/c1-27(2,3)38-23(36)6-8-31-15-17-4-5-22-18(10-17)7-9-35(22)26-33-25(39-34-26)20-11-19(14-30)24(32-16-20)37-21(12-28)13-29/h4-5,10-11,16,21,31H,6-9,12-13,15H2,1-3H3
• InChIKey: PHMIKHDFOQYPAV-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 126.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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]propanoate?

The IUPAC name of tert-butyl 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]propanoate (CID 169192887) is tert-butyl 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]propanoate.

What is the SMILES notation for tert-butyl 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]propanoate?

The canonical SMILES for tert-butyl 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]propanoate is CC(C)(C)OC(=O)CCNCc1ccc2c(c1)CCN2c1noc(-c2cnc(OC(CF)CF)c(C#N)c2)n1.

What is the InChIKey of tert-butyl 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]propanoate?

The InChIKey is PHMIKHDFOQYPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O4/c1-27(2,3)38-23(36)6-8-31-15-17-4-5-22-18(10-17)7-9-35(22)26-33-25(39-34-26)20-11-19(14-30)24(32-16-20)37-21(12-28)13-29/h4-5,10-11,16,21,31H,6-9,12-13,15H2,1-3H3.

What are the key properties of tert-butyl 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]propanoate?

tert-butyl 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]propanoate has a molecular weight of 540.57 g/mol, XLogP of 4.21, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 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]propanoate is sourced from PubChem (CID 169192887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).