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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Related Compounds

US10723742, Example 239
CID 135339355
US10723742, Example 254
CID 135339361
US10723742, Example 262
CID 135339367
US10723742, Example 161
CID 135339371
US11510915, Example 259
CID 135339374
US10723742, Example 169
CID 135339378
US10723742, Example 256
CID 135339379
US10723742, Example 246
CID 135339384
US10723742, Example 220
CID 135339386
US10723742, Example 108
CID 135339388
US10723742, Example 216
CID 135339391
US10723742, Example 123
CID 135339395

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).