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

C32H32F2N6O2 — CID 135339415

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

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339415) has the molecular formula C32H32F2N6O2 and a molecular weight of 570.64 g/mol. Its IUPAC name is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
• PubChem CID: 135339415
• Molecular Formula: C32H32F2N6O2
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.26
• IUPAC Name: 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
• SMILES: Cc1c(F)c(-c2ccc(C(=O)N3C4CCC3CC(N)C4)cc2-c2ccc(C#N)c(F)c2)cc2nnn(CC(C)(C)O)c12
• InChI: InChI=1S/C32H32F2N6O2/c1-17-29(34)26(14-28-30(17)39(38-37-28)16-32(2,3)42)24-9-6-19(10-25(24)18-4-5-20(15-35)27(33)11-18)31(41)40-22-7-8-23(40)13-21(36)12-22/h4-6,9-11,14,21-23,42H,7-8,12-13,16,36H2,1-3H3
• InChIKey: XQZPMODTMIGDPI-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 121.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	5.09
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-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?

The IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339415) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methylbenzotriazol-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-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile is Cc1c(F)c(-c2ccc(C(=O)N3C4CCC3CC(N)C4)cc2-c2ccc(C#N)c(F)c2)cc2nnn(CC(C)(C)O)c12.

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

The InChIKey is XQZPMODTMIGDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N6O2/c1-17-29(34)26(14-28-30(17)39(38-37-28)16-32(2,3)42)24-9-6-19(10-25(24)18-4-5-20(15-35)27(33)11-18)31(41)40-22-7-8-23(40)13-21(36)12-22/h4-6,9-11,14,21-23,42H,7-8,12-13,16,36H2,1-3H3.

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

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 570.64 g/mol, XLogP of 5.09, 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-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methylbenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).