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

C34H35F2N5O2 — CID 135339691

IUPAC4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCCC(O)(CC)Cn1ncc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C34H35F2N5O2/c1-3-34(43,4-2)19-40-32-16-31(36)29(12-23(32)18-39-40)27-10-7-21(11-28(27)20-5-6-22(17-37)30(35)13-20)33(42)41-25-8-9-26(41)15-24(38)14-25/h5-7,10-13,16,18,24-26,43H,3-4,8-9,14-15,19,38H2,1-2H3
InChIKeyGCZVSRSJNIMBQZ-UHFFFAOYSA-N
MW583.68 g/mol
LogP6.17
Rot. Bonds7

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

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339691) has the molecular formula C34H35F2N5O2 and a molecular weight of 583.68 g/mol. Its IUPAC name is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile
PubChem CID135339691
Molecular FormulaC34H35F2N5O2
Molecular Weight583.68 g/mol
Exact Mass583.28
IUPAC Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCCC(O)(CC)Cn1ncc2cc(-c3ccc(C(=O)N4C5CCC4CC(N)C5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C34H35F2N5O2/c1-3-34(43,4-2)19-40-32-16-31(36)29(12-23(32)18-39-40)27-10-7-21(11-28(27)20-5-6-22(17-37)30(35)13-20)33(42)41-25-8-9-26(41)15-24(38)14-25/h5-7,10-13,16,18,24-26,43H,3-4,8-9,14-15,19,38H2,1-2H3
InChIKeyGCZVSRSJNIMBQZ-UHFFFAOYSA-N
XLogP6.17
TPSA108.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.68
LogP ≤ 56.17
H-Bond Donors ≤ 52
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-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339691) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-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-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile is CCC(O)(CC)Cn1ncc2cc(-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-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile?
The InChIKey is GCZVSRSJNIMBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N5O2/c1-3-34(43,4-2)19-40-32-16-31(36)29(12-23(32)18-39-40)27-10-7-21(11-28(27)20-5-6-22(17-37)30(35)13-20)33(42)41-25-8-9-26(41)15-24(38)14-25/h5-7,10-13,16,18,24-26,43H,3-4,8-9,14-15,19,38H2,1-2H3.
What are the key properties of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile?
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[1-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 583.68 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 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-(2-ethyl-2-hydroxybutyl)-6-fluoroindazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).