4-[5-[(1-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile

C32H33F2N5O — CID 175936785

IUPAC4-[5-[(1-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCC(C)(O)Cn1ncc2cc(-c3ccc(CN4C5CCCC4(N)CC5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C32H33F2N5O/c1-31(2,40)19-39-30-15-29(34)27(13-23(30)17-37-39)25-8-5-20(18-38-24-4-3-10-32(38,36)11-9-24)12-26(25)21-6-7-22(16-35)28(33)14-21/h5-8,12-15,17,24,40H,3-4,9-11,18-19,36H2,1-2H3
InChIKeyHUCFAZBQIJNHKL-UHFFFAOYSA-N
MW541.65 g/mol
LogP6.09
Rot. Bonds6

About 4-[5-[(1-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile

4-[5-[(1-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 175936785) has the molecular formula C32H33F2N5O and a molecular weight of 541.65 g/mol. Its IUPAC name is 4-[5-[(1-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(1-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile
PubChem CID175936785
Molecular FormulaC32H33F2N5O
Molecular Weight541.65 g/mol
Exact Mass541.27
IUPAC Name4-[5-[(1-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCC(C)(O)Cn1ncc2cc(-c3ccc(CN4C5CCCC4(N)CC5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C32H33F2N5O/c1-31(2,40)19-39-30-15-29(34)27(13-23(30)17-37-39)25-8-5-20(18-38-24-4-3-10-32(38,36)11-9-24)12-26(25)21-6-7-22(16-35)28(33)14-21/h5-8,12-15,17,24,40H,3-4,9-11,18-19,36H2,1-2H3
InChIKeyHUCFAZBQIJNHKL-UHFFFAOYSA-N
XLogP6.09
TPSA91.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-[(1-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile with MolForge

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Related Compounds

tert-butyl 4-[4-cyano-6-(4-cyano-3-fluorophenyl)-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 176754519
nitroso 6-(4-aminopiperidin-1-yl)-2-(4-cyano-3-fluorophenyl)-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]pyridine-4-carboxylate
CID 175516250
4-[5-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile
CID 135339669
4-[5-[[(1S,4S)-4-amino-2-azabicyclo[2.2.1]heptan-2-yl]methyl]-2-cyclopropylphenyl]-2-fluorobenzonitrile
CID 171773289
4-[5-[[(3S)-3-amino-3-methylpyrrolidin-1-yl]methyl]-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile
CID 142479146
4-[5-(3-aminopiperidine-1-carbonyl)-2-[1-(2-hydroxy-2-methylpropyl)pyrazolo[3,4-b]pyridin-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 174165869
4-[8-[(3R)-3-(azetidin-1-yl)piperidin-1-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
CID 170440406
3-[4-(4-aminopiperidin-1-yl)-7-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]-2-fluorobenzonitrile
CID 175974364
4-[8-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]-3-[6-fluoro-1-(2-hydroxy-2-methylpropyl)benzotriazol-5-yl]imidazo[1,2-a]pyrazin-2-yl]-2-fluorobenzonitrile
CID 170440392
4-[5-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-2-[6,7-difluoro-1-(2-hydroxy-2-methylpropyl)indol-5-yl]phenyl]-2-fluorobenzonitrile
CID 135339566
6-[4-(3-aminopyrrolidine-1-carbonyl)-2-(4-cyano-3-fluorophenyl)phenyl]-5-fluoro-3-(2-hydroxy-2-methylpropyl)benzotriazole-4-carbonitrile
CID 135339839
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile;(Z)-but-2-enedioic acid
CID 175819672

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(1-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 175936785) is 4-[5-[(1-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(1-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(1-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile is CC(C)(O)Cn1ncc2cc(-c3ccc(CN4C5CCCC4(N)CC5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21.
What is the InChIKey of 4-[5-[(1-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?
The InChIKey is HUCFAZBQIJNHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N5O/c1-31(2,40)19-39-30-15-29(34)27(13-23(30)17-37-39)25-8-5-20(18-38-24-4-3-10-32(38,36)11-9-24)12-26(25)21-6-7-22(16-35)28(33)14-21/h5-8,12-15,17,24,40H,3-4,9-11,18-19,36H2,1-2H3.
What are the key properties of 4-[5-[(1-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?
4-[5-[(1-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 541.65 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1-amino-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 175936785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).