4-[5-(2,8-diazaspiro[3.5]nonane-2-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile

C33H31F3N4O2 — CID 135339460

About 4-[5-(2,8-diazaspiro[3.5]nonane-2-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile

4-[5-(2,8-diazaspiro[3.5]nonane-2-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339460) has the molecular formula C33H31F3N4O2 and a molecular weight of 572.63 g/mol. Its IUPAC name is 4-[5-(2,8-diazaspiro[3.5]nonane-2-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[5-(2,8-diazaspiro[3.5]nonane-2-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile
• PubChem CID: 135339460
• Molecular Formula: C33H31F3N4O2
• Molecular Weight: 572.63 g/mol
• Exact Mass: 572.24
• IUPAC Name: 4-[5-(2,8-diazaspiro[3.5]nonane-2-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile
• SMILES: CC(C)(O)Cn1ccc2cc(-c3ccc(C(=O)N4CC5(CCCNC5)C4)cc3-c3ccc(C#N)c(F)c3)c(F)c(F)c21
• InChI: InChI=1S/C33H31F3N4O2/c1-32(2,42)17-39-11-8-21-12-26(28(35)29(36)30(21)39)24-7-6-22(13-25(24)20-4-5-23(15-37)27(34)14-20)31(41)40-18-33(19-40)9-3-10-38-16-33/h4-8,11-14,38,42H,3,9-10,16-19H2,1-2H3
• InChIKey: QELYTHQHTMJKJQ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 81.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.63
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,8-diazaspiro[3.5]nonane-2-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile?

The IUPAC name of 4-[5-(2,8-diazaspiro[3.5]nonane-2-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339460) is 4-[5-(2,8-diazaspiro[3.5]nonane-2-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[5-(2,8-diazaspiro[3.5]nonane-2-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[5-(2,8-diazaspiro[3.5]nonane-2-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile is CC(C)(O)Cn1ccc2cc(-c3ccc(C(=O)N4CC5(CCCNC5)C4)cc3-c3ccc(C#N)c(F)c3)c(F)c(F)c21.

What is the InChIKey of 4-[5-(2,8-diazaspiro[3.5]nonane-2-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile?

The InChIKey is QELYTHQHTMJKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N4O2/c1-32(2,42)17-39-11-8-21-12-26(28(35)29(36)30(21)39)24-7-6-22(13-25(24)20-4-5-23(15-37)27(34)14-20)31(41)40-18-33(19-40)9-3-10-38-16-33/h4-8,11-14,38,42H,3,9-10,16-19H2,1-2H3.

What are the key properties of 4-[5-(2,8-diazaspiro[3.5]nonane-2-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile?

4-[5-(2,8-diazaspiro[3.5]nonane-2-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 572.63 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(2,8-diazaspiro[3.5]nonane-2-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).