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

C29H26F2N6O — CID 135339490

IUPAC4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1-ethyl-6-fluorobenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESCCn1nnc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C29H26F2N6O/c1-2-36-28-14-26(31)24(13-27(28)34-35-36)22-8-5-17(9-23(22)16-3-4-18(15-32)25(30)10-16)29(38)37-20-6-7-21(37)12-19(33)11-20/h3-5,8-10,13-14,19-21H,2,6-7,11-12,33H2,1H3
InChIKeyPWCSZMZMMMZOCA-UHFFFAOYSA-N
MW512.56 g/mol
LogP5.03
Rot. Bonds4

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

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1-ethyl-6-fluorobenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile (PubChem CID 135339490) has the molecular formula C29H26F2N6O and a molecular weight of 512.56 g/mol. Its IUPAC name is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1-ethyl-6-fluorobenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1-ethyl-6-fluorobenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile
PubChem CID135339490
Molecular FormulaC29H26F2N6O
Molecular Weight512.56 g/mol
Exact Mass512.21
IUPAC Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1-ethyl-6-fluorobenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile
SMILESCCn1nnc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C29H26F2N6O/c1-2-36-28-14-26(31)24(13-27(28)34-35-36)22-8-5-17(9-23(22)16-3-4-18(15-32)25(30)10-16)29(38)37-20-6-7-21(37)12-19(33)11-20/h3-5,8-10,13-14,19-21H,2,6-7,11-12,33H2,1H3
InChIKeyPWCSZMZMMMZOCA-UHFFFAOYSA-N
XLogP5.03
TPSA100.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 55.03
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-(1-ethyl-6-fluorobenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1-ethyl-6-fluorobenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile (CID 135339490) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1-ethyl-6-fluorobenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1-ethyl-6-fluorobenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1-ethyl-6-fluorobenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile is CCn1nnc2cc(-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-(1-ethyl-6-fluorobenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile?
The InChIKey is PWCSZMZMMMZOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N6O/c1-2-36-28-14-26(31)24(13-27(28)34-35-36)22-8-5-17(9-23(22)16-3-4-18(15-32)25(30)10-16)29(38)37-20-6-7-21(37)12-19(33)11-20/h3-5,8-10,13-14,19-21H,2,6-7,11-12,33H2,1H3.
What are the key properties of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1-ethyl-6-fluorobenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile?
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-(1-ethyl-6-fluorobenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile has a molecular weight of 512.56 g/mol, XLogP of 5.03, 4 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-(1-ethyl-6-fluorobenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).