2,4-bis[6-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]pentan-3-one

C51H38F2N14O3 — CID 141239759

About 2,4-bis[6-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]pentan-3-one

2,4-bis[6-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]pentan-3-one (PubChem CID 141239759) has the molecular formula C51H38F2N14O3 and a molecular weight of 932.96 g/mol. Its IUPAC name is 2,4-bis[6-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]pentan-3-one.

Molecular Properties

• Compound Name: 2,4-bis[6-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]pentan-3-one
• PubChem CID: 141239759
• Molecular Formula: C51H38F2N14O3
• Molecular Weight: 932.96 g/mol
• Exact Mass: 932.32
• IUPAC Name: 2,4-bis[6-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]pentan-3-one
• SMILES: CC(C(=O)C(C)N1CCc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc21)N1CCc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc21
• InChI: InChI=1S/C51H38F2N14O3/c1-29(64-25-19-31-11-13-35(27-41(31)64)48-56-50(69-60-48)43-45(33-15-21-54-22-16-33)66(62-58-43)39-9-5-3-7-37(39)52)47(68)30(2)65-26-20-32-12-14-36(28-42(32)65)49-57-51(70-61-49)44-46(34-17-23-55-24-18-34)67(63-59-44)40-10-6-4-8-38(40)53/h3-18,21-24,27-30H,19-20,25-26H2,1-2H3
• InChIKey: XQVDFETTZSWTTO-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 188.59 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.96
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[6-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]pentan-3-one?

The IUPAC name of 2,4-bis[6-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]pentan-3-one (CID 141239759) is 2,4-bis[6-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]pentan-3-one.

What is the SMILES notation for 2,4-bis[6-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]pentan-3-one?

The canonical SMILES for 2,4-bis[6-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]pentan-3-one is CC(C(=O)C(C)N1CCc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc21)N1CCc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc21.

What is the InChIKey of 2,4-bis[6-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]pentan-3-one?

The InChIKey is XQVDFETTZSWTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H38F2N14O3/c1-29(64-25-19-31-11-13-35(27-41(31)64)48-56-50(69-60-48)43-45(33-15-21-54-22-16-33)66(62-58-43)39-9-5-3-7-37(39)52)47(68)30(2)65-26-20-32-12-14-36(28-42(32)65)49-57-51(70-61-49)44-46(34-17-23-55-24-18-34)67(63-59-44)40-10-6-4-8-38(40)53/h3-18,21-24,27-30H,19-20,25-26H2,1-2H3.

What are the key properties of 2,4-bis[6-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]pentan-3-one?

2,4-bis[6-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]pentan-3-one has a molecular weight of 932.96 g/mol, XLogP of 8.46, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis[6-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydroindol-1-yl]pentan-3-one is sourced from PubChem (CID 141239759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).