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

C32H29F3N6O2 — CID 135339379

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

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339379) has the molecular formula C32H29F3N6O2 and a molecular weight of 586.62 g/mol. Its IUPAC name is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]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-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
• PubChem CID: 135339379
• Molecular Formula: C32H29F3N6O2
• Molecular Weight: 586.62 g/mol
• Exact Mass: 586.23
• IUPAC Name: 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
• SMILES: N#Cc1ccc(-c2cc(C(=O)N3C4CCC3CC(N)C4)ccc2-c2cc3nnn(CC4(O)CCC4)c3c(F)c2F)cc1F
• InChI: InChI=1S/C32H29F3N6O2/c33-26-11-17(2-3-19(26)15-36)24-10-18(31(42)41-21-5-6-22(41)13-20(37)12-21)4-7-23(24)25-14-27-30(29(35)28(25)34)40(39-38-27)16-32(43)8-1-9-32/h2-4,7,10-11,14,20-22,43H,1,5-6,8-9,12-13,16,37H2
• InChIKey: JCYFVMXDVMJSCH-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 121.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.62
LogP ≤ 5	5.06
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-[(1-hydroxycyclobutyl)methyl]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-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339379) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]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-[(1-hydroxycyclobutyl)methyl]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-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cc(C(=O)N3C4CCC3CC(N)C4)ccc2-c2cc3nnn(CC4(O)CCC4)c3c(F)c2F)cc1F.

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

The InChIKey is JCYFVMXDVMJSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O2/c33-26-11-17(2-3-19(26)15-36)24-10-18(31(42)41-21-5-6-22(41)13-20(37)12-21)4-7-23(24)25-14-27-30(29(35)28(25)34)40(39-38-27)16-32(43)8-1-9-32/h2-4,7,10-11,14,20-22,43H,1,5-6,8-9,12-13,16,37H2.

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

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6,7-difluoro-1-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 586.62 g/mol, XLogP of 5.06, 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-[(1-hydroxycyclobutyl)methyl]benzotriazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).