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

C31H29F2N5O2 — CID 135339499

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

4-[5-(2,6-diazaspiro[3.4]octane-7-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339499) has the molecular formula C31H29F2N5O2 and a molecular weight of 541.60 g/mol. Its IUPAC name is 4-[5-(2,6-diazaspiro[3.4]octane-7-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[5-(2,6-diazaspiro[3.4]octane-7-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile
• PubChem CID: 135339499
• Molecular Formula: C31H29F2N5O2
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.23
• IUPAC Name: 4-[5-(2,6-diazaspiro[3.4]octane-7-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile
• SMILES: CC(C)(O)Cn1ncc2cc(-c3ccc(C(=O)C4CC5(CNC5)CN4)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
• InChI: InChI=1S/C31H29F2N5O2/c1-30(2,40)17-38-28-10-26(33)24(8-21(28)13-37-38)22-6-5-19(29(39)27-11-31(16-36-27)14-35-15-31)7-23(22)18-3-4-20(12-34)25(32)9-18/h3-10,13,27,35-36,40H,11,14-17H2,1-2H3
• InChIKey: CIZJIGSARHLUQZ-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 102.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[5-(2,6-diazaspiro[3.4]octane-7-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339499) is 4-[5-(2,6-diazaspiro[3.4]octane-7-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile.

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

The canonical SMILES for 4-[5-(2,6-diazaspiro[3.4]octane-7-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile is CC(C)(O)Cn1ncc2cc(-c3ccc(C(=O)C4CC5(CNC5)CN4)cc3-c3ccc(C#N)c(F)c3)c(F)cc21.

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

The InChIKey is CIZJIGSARHLUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2N5O2/c1-30(2,40)17-38-28-10-26(33)24(8-21(28)13-37-38)22-6-5-19(29(39)27-11-31(16-36-27)14-35-15-31)7-23(22)18-3-4-20(12-34)25(32)9-18/h3-10,13,27,35-36,40H,11,14-17H2,1-2H3.

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

4-[5-(2,6-diazaspiro[3.4]octane-7-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 541.60 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(2,6-diazaspiro[3.4]octane-7-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).