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

C33H33ClF2N6O2 — CID 135339386

IUPAC4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-chloro-1-(2-ethyl-2-hydroxybutyl)-6-fluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCCC(O)(CC)Cn1nnc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)c(Cl)c21
InChIInChI=1S/C33H33ClF2N6O2/c1-3-33(44,4-2)17-41-31-28(39-40-41)15-26(30(36)29(31)34)24-10-7-19(11-25(24)18-5-6-20(16-37)27(35)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
InChIKeyPIEOXJLGELHKSC-UHFFFAOYSA-N
MW619.12 g/mol
LogP6.21
Rot. Bonds7

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

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-chloro-1-(2-ethyl-2-hydroxybutyl)-6-fluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339386) has the molecular formula C33H33ClF2N6O2 and a molecular weight of 619.12 g/mol. Its IUPAC name is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-chloro-1-(2-ethyl-2-hydroxybutyl)-6-fluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-chloro-1-(2-ethyl-2-hydroxybutyl)-6-fluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
PubChem CID135339386
Molecular FormulaC33H33ClF2N6O2
Molecular Weight619.12 g/mol
Exact Mass618.23
IUPAC Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-chloro-1-(2-ethyl-2-hydroxybutyl)-6-fluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCCC(O)(CC)Cn1nnc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)c(Cl)c21
InChIInChI=1S/C33H33ClF2N6O2/c1-3-33(44,4-2)17-41-31-28(39-40-41)15-26(30(36)29(31)34)24-10-7-19(11-25(24)18-5-6-20(16-37)27(35)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
InChIKeyPIEOXJLGELHKSC-UHFFFAOYSA-N
XLogP6.21
TPSA121.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.12
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-chloro-1-(2-ethyl-2-hydroxybutyl)-6-fluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-chloro-1-(2-ethyl-2-hydroxybutyl)-6-fluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-chloro-1-(2-ethyl-2-hydroxybutyl)-6-fluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339386) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-chloro-1-(2-ethyl-2-hydroxybutyl)-6-fluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-chloro-1-(2-ethyl-2-hydroxybutyl)-6-fluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-chloro-1-(2-ethyl-2-hydroxybutyl)-6-fluorobenzotriazol-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(Cl)c21.
What is the InChIKey of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-chloro-1-(2-ethyl-2-hydroxybutyl)-6-fluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
The InChIKey is PIEOXJLGELHKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClF2N6O2/c1-3-33(44,4-2)17-41-31-28(39-40-41)15-26(30(36)29(31)34)24-10-7-19(11-25(24)18-5-6-20(16-37)27(35)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-[7-chloro-1-(2-ethyl-2-hydroxybutyl)-6-fluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile?
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[7-chloro-1-(2-ethyl-2-hydroxybutyl)-6-fluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 619.12 g/mol, XLogP of 6.21, 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-[7-chloro-1-(2-ethyl-2-hydroxybutyl)-6-fluorobenzotriazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).