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

C33H33F2N5O2 — CID 135339523

IUPAC4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-3-methylindazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCc1nn(CC(C)(C)O)c2cc(F)c(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)cc12
InChIInChI=1S/C33H33F2N5O2/c1-18-26-14-28(30(35)15-31(26)39(38-18)17-33(2,3)42)25-9-6-20(10-27(25)19-4-5-21(16-36)29(34)11-19)32(41)40-23-7-8-24(40)13-22(37)12-23/h4-6,9-11,14-15,22-24,42H,7-8,12-13,17,37H2,1-3H3
InChIKeyWFWCXHHRAVTNBW-UHFFFAOYSA-N
MW569.66 g/mol
LogP5.69
Rot. Bonds5

About 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-3-methylindazol-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)-3-methylindazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339523) has the molecular formula C33H33F2N5O2 and a molecular weight of 569.66 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)-3-methylindazol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-3-methylindazol-5-yl]phenyl]-2-fluorobenzonitrile
PubChem CID135339523
Molecular FormulaC33H33F2N5O2
Molecular Weight569.66 g/mol
Exact Mass569.26
IUPAC Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-3-methylindazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCc1nn(CC(C)(C)O)c2cc(F)c(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)cc12
InChIInChI=1S/C33H33F2N5O2/c1-18-26-14-28(30(35)15-31(26)39(38-18)17-33(2,3)42)25-9-6-20(10-27(25)19-4-5-21(16-36)29(34)11-19)32(41)40-23-7-8-24(40)13-22(37)12-23/h4-6,9-11,14-15,22-24,42H,7-8,12-13,17,37H2,1-3H3
InChIKeyWFWCXHHRAVTNBW-UHFFFAOYSA-N
XLogP5.69
TPSA108.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.66
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-3-methylindazol-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-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-3-methylindazol-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)-3-methylindazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339523) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-3-methylindazol-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)-3-methylindazol-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)-3-methylindazol-5-yl]phenyl]-2-fluorobenzonitrile is Cc1nn(CC(C)(C)O)c2cc(F)c(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)cc12.
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)-3-methylindazol-5-yl]phenyl]-2-fluorobenzonitrile?
The InChIKey is WFWCXHHRAVTNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O2/c1-18-26-14-28(30(35)15-31(26)39(38-18)17-33(2,3)42)25-9-6-20(10-27(25)19-4-5-21(16-36)29(34)11-19)32(41)40-23-7-8-24(40)13-22(37)12-23/h4-6,9-11,14-15,22-24,42H,7-8,12-13,17,37H2,1-3H3.
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)-3-methylindazol-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)-3-methylindazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 569.66 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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)-3-methylindazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).