4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[1-(2-ethyl-2-hydroxybutyl)-6,7-difluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile

C33H33F3N6O2 — CID 135339391

About 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[1-(2-ethyl-2-hydroxybutyl)-6,7-difluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[1-(2-ethyl-2-hydroxybutyl)-6,7-difluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339391) has the molecular formula C33H33F3N6O2 and a molecular weight of 602.66 g/mol. Its IUPAC name is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[1-(2-ethyl-2-hydroxybutyl)-6,7-difluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[1-(2-ethyl-2-hydroxybutyl)-6,7-difluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
• PubChem CID: 135339391
• Molecular Formula: C33H33F3N6O2
• Molecular Weight: 602.66 g/mol
• Exact Mass: 602.26
• IUPAC Name: 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[1-(2-ethyl-2-hydroxybutyl)-6,7-difluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
• SMILES: CCC(O)(CC)Cn1nnc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)c(F)c21
• InChI: InChI=1S/C33H33F3N6O2/c1-3-33(44,4-2)17-41-31-28(39-40-41)15-26(29(35)30(31)36)24-10-7-19(11-25(24)18-5-6-20(16-37)27(34)12-18)32(43)42-22-8-9-23(42)14-21(38)13-22/h5-7,10-12,15,21-23,44H,3-4,8-9,13-14,17,38H2,1-2H3
• InChIKey: NXZPUSNIBJRRJR-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 121.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.66
LogP ≤ 5	5.70
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-[1-(2-ethyl-2-hydroxybutyl)-6,7-difluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?

The IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[1-(2-ethyl-2-hydroxybutyl)-6,7-difluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339391) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[1-(2-ethyl-2-hydroxybutyl)-6,7-difluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile.

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

The canonical SMILES for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[1-(2-ethyl-2-hydroxybutyl)-6,7-difluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile is CCC(O)(CC)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-[1-(2-ethyl-2-hydroxybutyl)-6,7-difluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?

The InChIKey is NXZPUSNIBJRRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6O2/c1-3-33(44,4-2)17-41-31-28(39-40-41)15-26(29(35)30(31)36)24-10-7-19(11-25(24)18-5-6-20(16-37)27(34)12-18)32(43)42-22-8-9-23(42)14-21(38)13-22/h5-7,10-12,15,21-23,44H,3-4,8-9,13-14,17,38H2,1-2H3.

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

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[1-(2-ethyl-2-hydroxybutyl)-6,7-difluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 602.66 g/mol, XLogP of 5.70, 7 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-[1-(2-ethyl-2-hydroxybutyl)-6,7-difluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).