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]methyl-methylamino]propanoate

C28H32F2N6O4 — CID 169192858

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]methyl-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]methyl-methylamino]propanoate (PubChem CID 169192858) has the molecular formula C28H32F2N6O4 and a molecular weight of 554.60 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]methyl-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]methyl-methylamino]propanoate
• PubChem CID: 169192858
• Molecular Formula: C28H32F2N6O4
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.25
• 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]methyl-methylamino]propanoate
• SMILES: CN(CCC(=O)OC(C)(C)C)Cc1ccc2c(c1)CCN2c1noc(-c2cnc(OC(CF)CF)c(C#N)c2)n1
• InChI: InChI=1S/C28H32F2N6O4/c1-28(2,3)39-24(37)8-9-35(4)17-18-5-6-23-19(11-18)7-10-36(23)27-33-26(40-34-27)21-12-20(15-31)25(32-16-21)38-22(13-29)14-30/h5-6,11-12,16,22H,7-10,13-14,17H2,1-4H3
• InChIKey: HUNVLFODTVWDFF-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 117.61 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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]methyl-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]methyl-methylamino]propanoate (CID 169192858) 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]methyl-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]methyl-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]methyl-methylamino]propanoate is CN(CCC(=O)OC(C)(C)C)Cc1ccc2c(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]methyl-methylamino]propanoate?

The InChIKey is HUNVLFODTVWDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N6O4/c1-28(2,3)39-24(37)8-9-35(4)17-18-5-6-23-19(11-18)7-10-36(23)27-33-26(40-34-27)21-12-20(15-31)25(32-16-21)38-22(13-29)14-30/h5-6,11-12,16,22H,7-10,13-14,17H2,1-4H3.

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]methyl-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]methyl-methylamino]propanoate has a molecular weight of 554.60 g/mol, XLogP of 4.55, 11 rotatable bonds, 0 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]methyl-methylamino]propanoate is sourced from PubChem (CID 169192858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).