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

C28H23F3N6O — CID 135339421

IUPAC4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6,7-difluoro-1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESCn1nnc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)c(F)c21
InChIInChI=1S/C28H23F3N6O/c1-36-27-24(34-35-36)12-22(25(30)26(27)31)20-7-4-15(8-21(20)14-2-3-16(13-32)23(29)9-14)28(38)37-18-5-6-19(37)11-17(33)10-18/h2-4,7-9,12,17-19H,5-6,10-11,33H2,1H3
InChIKeySDTRSVQPPYOCCF-UHFFFAOYSA-N
MW516.53 g/mol
LogP4.69
Rot. Bonds3

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

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6,7-difluoro-1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile (PubChem CID 135339421) has the molecular formula C28H23F3N6O and a molecular weight of 516.53 g/mol. Its IUPAC name is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6,7-difluoro-1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6,7-difluoro-1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile
PubChem CID135339421
Molecular FormulaC28H23F3N6O
Molecular Weight516.53 g/mol
Exact Mass516.19
IUPAC Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6,7-difluoro-1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESCn1nnc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)c(F)c21
InChIInChI=1S/C28H23F3N6O/c1-36-27-24(34-35-36)12-22(25(30)26(27)31)20-7-4-15(8-21(20)14-2-3-16(13-32)23(29)9-14)28(38)37-18-5-6-19(37)11-17(33)10-18/h2-4,7-9,12,17-19H,5-6,10-11,33H2,1H3
InChIKeySDTRSVQPPYOCCF-UHFFFAOYSA-N
XLogP4.69
TPSA100.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.53
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6,7-difluoro-1-methylbenzotriazol-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-(6,7-difluoro-1-methylbenzotriazol-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-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile (CID 135339421) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6,7-difluoro-1-methylbenzotriazol-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-methylbenzotriazol-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-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile is Cn1nnc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)c(F)c21.
What is the InChIKey of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6,7-difluoro-1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile?
The InChIKey is SDTRSVQPPYOCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O/c1-36-27-24(34-35-36)12-22(25(30)26(27)31)20-7-4-15(8-21(20)14-2-3-16(13-32)23(29)9-14)28(38)37-18-5-6-19(37)11-17(33)10-18/h2-4,7-9,12,17-19H,5-6,10-11,33H2,1H3.
What are the key properties of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6,7-difluoro-1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile?
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6,7-difluoro-1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile has a molecular weight of 516.53 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 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-(6,7-difluoro-1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).