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

C30H28F2N6O — CID 135339592

IUPAC4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-propylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESCCCn1nnc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C30H28F2N6O/c1-2-9-37-29-15-27(32)25(14-28(29)35-36-37)23-8-5-18(10-24(23)17-3-4-19(16-33)26(31)11-17)30(39)38-21-6-7-22(38)13-20(34)12-21/h3-5,8,10-11,14-15,20-22H,2,6-7,9,12-13,34H2,1H3
InChIKeyXSEZEIRZOYKZTF-UHFFFAOYSA-N
MW526.59 g/mol
LogP5.42
Rot. Bonds5

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

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-propylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile (PubChem CID 135339592) has the molecular formula C30H28F2N6O and a molecular weight of 526.59 g/mol. Its IUPAC name is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-propylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-propylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile
PubChem CID135339592
Molecular FormulaC30H28F2N6O
Molecular Weight526.59 g/mol
Exact Mass526.23
IUPAC Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-propylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESCCCn1nnc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C30H28F2N6O/c1-2-9-37-29-15-27(32)25(14-28(29)35-36-37)23-8-5-18(10-24(23)17-3-4-19(16-33)26(31)11-17)30(39)38-21-6-7-22(38)13-20(34)12-21/h3-5,8,10-11,14-15,20-22H,2,6-7,9,12-13,34H2,1H3
InChIKeyXSEZEIRZOYKZTF-UHFFFAOYSA-N
XLogP5.42
TPSA100.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-propylbenzotriazol-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-propylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile (CID 135339592) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-propylbenzotriazol-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-propylbenzotriazol-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-propylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile is CCCn1nnc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21.
What is the InChIKey of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-propylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile?
The InChIKey is XSEZEIRZOYKZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N6O/c1-2-9-37-29-15-27(32)25(14-28(29)35-36-37)23-8-5-18(10-24(23)17-3-4-19(16-33)26(31)11-17)30(39)38-21-6-7-22(38)13-20(34)12-21/h3-5,8,10-11,14-15,20-22H,2,6-7,9,12-13,34H2,1H3.
What are the key properties of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-propylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile?
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(6-fluoro-1-propylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile has a molecular weight of 526.59 g/mol, XLogP of 5.42, 5 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-fluoro-1-propylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).