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

C31H29F3N6O2 — CID 135339371

About 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-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)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339371) has the molecular formula C31H29F3N6O2 and a molecular weight of 574.61 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)benzotriazol-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)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
• PubChem CID: 135339371
• Molecular Formula: C31H29F3N6O2
• Molecular Weight: 574.61 g/mol
• Exact Mass: 574.23
• IUPAC Name: 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
• SMILES: CC(C)(O)Cn1nnc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)c(F)c21
• InChI: InChI=1S/C31H29F3N6O2/c1-31(2,42)15-39-29-26(37-38-39)13-24(27(33)28(29)34)22-8-5-17(9-23(22)16-3-4-18(14-35)25(32)10-16)30(41)40-20-6-7-21(40)12-19(36)11-20/h3-5,8-10,13,19-21,42H,6-7,11-12,15,36H2,1-2H3
• InChIKey: SLYCVBLNGDPCBD-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 121.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.61
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)benzotriazol-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)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339371) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-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)benzotriazol-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)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile is CC(C)(O)Cn1nnc2cc(-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)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?

The InChIKey is SLYCVBLNGDPCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O2/c1-31(2,42)15-39-29-26(37-38-39)13-24(27(33)28(29)34)22-8-5-17(9-23(22)16-3-4-18(14-35)25(32)10-16)30(41)40-20-6-7-21(40)12-19(36)11-20/h3-5,8-10,13,19-21,42H,6-7,11-12,15,36H2,1-2H3.

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)benzotriazol-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)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 574.61 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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)benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).