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

C33H32F2N4O2 — CID 135339669

IUPAC4-[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
SMILESCC(C)(O)Cn1ccc2cc(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C33H32F2N4O2/c1-33(2,41)18-38-10-9-20-11-28(30(35)16-31(20)38)26-8-5-21(12-27(26)19-3-4-22(17-36)29(34)13-19)32(40)39-24-6-7-25(39)15-23(37)14-24/h3-5,8-13,16,23-25,41H,6-7,14-15,18,37H2,1-2H3/t23?,24-,25+
InChIKeyXOJNGERUDPZLLM-QILAJZQNSA-N
MW554.64 g/mol
LogP5.99
Rot. Bonds5

About 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

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 (PubChem CID 135339669) has the molecular formula C33H32F2N4O2 and a molecular weight of 554.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID135339669
Molecular FormulaC33H32F2N4O2
Molecular Weight554.64 g/mol
Exact Mass554.25
IUPAC Name4-[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
SMILESCC(C)(O)Cn1ccc2cc(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C33H32F2N4O2/c1-33(2,41)18-38-10-9-20-11-28(30(35)16-31(20)38)26-8-5-21(12-27(26)19-3-4-22(17-36)29(34)13-19)32(40)39-24-6-7-25(39)15-23(37)14-24/h3-5,8-13,16,23-25,41H,6-7,14-15,18,37H2,1-2H3/t23?,24-,25+
InChIKeyXOJNGERUDPZLLM-QILAJZQNSA-N
XLogP5.99
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(2-fluoro-4-methylphenyl)phenyl]-2-fluorobenzonitrile
CID 135339665
4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(4-methylphenyl)phenyl]-2-fluorobenzonitrile
CID 135339425
[(1S,2S,4R)-7-[3-(4-cyano-3-fluorophenyl)-4-(6-fluoro-1-methylindol-5-yl)benzoyl]-7-azabicyclo[2.2.1]heptan-2-yl] carbamate
CID 175833659
4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-quinolin-6-ylphenyl]-2-fluorobenzonitrile
CID 135339808
4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(6,7-difluoro-1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 135339648
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)phenyl]-2-fluorobenzonitrile
CID 137355289
tert-butyl N-[8-[3-(4-cyano-3-fluorophenyl)-4-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 135339547
4-[5-[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2-fluorobenzonitrile
CID 135339712
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(3-methylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-2-fluorobenzonitrile
CID 135339713
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(4-chlorophenyl)phenyl]benzonitrile
CID 135339397
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)Cn1ccc2cc(-c3ccc(C(=O)N4[C@@H]5CC[C@H]4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21.
What is the InChIKey of 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?
The InChIKey is XOJNGERUDPZLLM-QILAJZQNSA-N. The full InChI is InChI=1S/C33H32F2N4O2/c1-33(2,41)18-38-10-9-20-11-28(30(35)16-31(20)38)26-8-5-21(12-27(26)19-3-4-22(17-36)29(34)13-19)32(40)39-24-6-7-25(39)15-23(37)14-24/h3-5,8-13,16,23-25,41H,6-7,14-15,18,37H2,1-2H3/t23?,24-,25+.
What are the key properties of 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?
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 has a molecular weight of 554.64 g/mol, XLogP of 5.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135339669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).