4-[5-(2,6-diazaspiro[3.4]octane-7-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile

C32H29F3N4O2 — CID 135339768

About 4-[5-(2,6-diazaspiro[3.4]octane-7-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile

4-[5-(2,6-diazaspiro[3.4]octane-7-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339768) has the molecular formula C32H29F3N4O2 and a molecular weight of 558.60 g/mol. Its IUPAC name is 4-[5-(2,6-diazaspiro[3.4]octane-7-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[5-(2,6-diazaspiro[3.4]octane-7-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile
• PubChem CID: 135339768
• Molecular Formula: C32H29F3N4O2
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.22
• IUPAC Name: 4-[5-(2,6-diazaspiro[3.4]octane-7-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile
• SMILES: CC(C)(O)Cn1ccc2cc(-c3ccc(C(=O)C4CC5(CNC5)CN4)cc3-c3ccc(C#N)c(F)c3)c(F)c(F)c21
• InChI: InChI=1S/C32H29F3N4O2/c1-31(2,41)17-39-8-7-19-9-24(27(34)28(35)29(19)39)22-6-5-20(30(40)26-12-32(16-38-26)14-37-15-32)10-23(22)18-3-4-21(13-36)25(33)11-18/h3-11,26,37-38,41H,12,14-17H2,1-2H3
• InChIKey: LTTNFOBDKKYYIY-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 90.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,6-diazaspiro[3.4]octane-7-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile?

The IUPAC name of 4-[5-(2,6-diazaspiro[3.4]octane-7-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339768) is 4-[5-(2,6-diazaspiro[3.4]octane-7-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[5-(2,6-diazaspiro[3.4]octane-7-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[5-(2,6-diazaspiro[3.4]octane-7-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile is CC(C)(O)Cn1ccc2cc(-c3ccc(C(=O)C4CC5(CNC5)CN4)cc3-c3ccc(C#N)c(F)c3)c(F)c(F)c21.

What is the InChIKey of 4-[5-(2,6-diazaspiro[3.4]octane-7-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile?

The InChIKey is LTTNFOBDKKYYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N4O2/c1-31(2,41)17-39-8-7-19-9-24(27(34)28(35)29(19)39)22-6-5-20(30(40)26-12-32(16-38-26)14-37-15-32)10-23(22)18-3-4-21(13-36)25(33)11-18/h3-11,26,37-38,41H,12,14-17H2,1-2H3.

What are the key properties of 4-[5-(2,6-diazaspiro[3.4]octane-7-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile?

4-[5-(2,6-diazaspiro[3.4]octane-7-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 558.60 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(2,6-diazaspiro[3.4]octane-7-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).