4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile

C32H30F3N5O2 — CID 135339772

About 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339772) has the molecular formula C32H30F3N5O2 and a molecular weight of 573.62 g/mol. Its IUPAC name is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile
• PubChem CID: 135339772
• Molecular Formula: C32H30F3N5O2
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.24
• IUPAC Name: 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile
• SMILES: CC(C)(O)Cn1ncc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)c(F)c21
• InChI: InChI=1S/C32H30F3N5O2/c1-32(2,42)16-39-30-20(15-38-39)10-26(28(34)29(30)35)24-8-5-18(9-25(24)17-3-4-19(14-36)27(33)11-17)31(41)40-22-6-7-23(40)13-21(37)12-22/h3-5,8-11,15,21-23,42H,6-7,12-13,16,37H2,1-2H3
• InChIKey: UDFRLRLRUPUTDY-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 108.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.62
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?

The IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339772) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile is CC(C)(O)Cn1ncc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)c(F)c21.

What is the InChIKey of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?

The InChIKey is UDFRLRLRUPUTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N5O2/c1-32(2,42)16-39-30-20(15-38-39)10-26(28(34)29(30)35)24-8-5-18(9-25(24)17-3-4-19(14-36)27(33)11-17)31(41)40-22-6-7-23(40)13-21(37)12-22/h3-5,8-11,15,21-23,42H,6-7,12-13,16,37H2,1-2H3.

What are the key properties of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 573.62 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).