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

C33H32F2N4O2 — CID 155883764

IUPAC4-[5-(8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(3-hydroxy-3-methylbutyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCC(C)(O)CCn1ncc2cc(-c3ccc(C(=O)N4C5CCCC4CC5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C33H32F2N4O2/c1-33(2,41)12-13-38-31-17-30(35)28(15-23(31)19-37-38)26-11-8-21(32(40)39-24-4-3-5-25(39)10-9-24)14-27(26)20-6-7-22(18-36)29(34)16-20/h6-8,11,14-17,19,24-25,41H,3-5,9-10,12-13H2,1-2H3
InChIKeyHPAUZIZWWWFSJS-UHFFFAOYSA-N
MW554.64 g/mol
LogP6.84
Rot. Bonds6

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

4-[5-(8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(3-hydroxy-3-methylbutyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 155883764) has the molecular formula C33H32F2N4O2 and a molecular weight of 554.64 g/mol. Its IUPAC name is 4-[5-(8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(3-hydroxy-3-methylbutyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(3-hydroxy-3-methylbutyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile
PubChem CID155883764
Molecular FormulaC33H32F2N4O2
Molecular Weight554.64 g/mol
Exact Mass554.25
IUPAC Name4-[5-(8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(3-hydroxy-3-methylbutyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCC(C)(O)CCn1ncc2cc(-c3ccc(C(=O)N4C5CCCC4CC5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21
InChIInChI=1S/C33H32F2N4O2/c1-33(2,41)12-13-38-31-17-30(35)28(15-23(31)19-37-38)26-11-8-21(32(40)39-24-4-3-5-25(39)10-9-24)14-27(26)20-6-7-22(18-36)29(34)16-20/h6-8,11,14-17,19,24-25,41H,3-5,9-10,12-13H2,1-2H3
InChIKeyHPAUZIZWWWFSJS-UHFFFAOYSA-N
XLogP6.84
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(3-hydroxy-3-methylbutyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(3-hydroxy-3-methylbutyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 155883764) is 4-[5-(8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(3-hydroxy-3-methylbutyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(3-hydroxy-3-methylbutyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(3-hydroxy-3-methylbutyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile is CC(C)(O)CCn1ncc2cc(-c3ccc(C(=O)N4C5CCCC4CC5)cc3-c3ccc(C#N)c(F)c3)c(F)cc21.
What is the InChIKey of 4-[5-(8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(3-hydroxy-3-methylbutyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?
The InChIKey is HPAUZIZWWWFSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N4O2/c1-33(2,41)12-13-38-31-17-30(35)28(15-23(31)19-37-38)26-11-8-21(32(40)39-24-4-3-5-25(39)10-9-24)14-27(26)20-6-7-22(18-36)29(34)16-20/h6-8,11,14-17,19,24-25,41H,3-5,9-10,12-13H2,1-2H3.
What are the key properties of 4-[5-(8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(3-hydroxy-3-methylbutyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile?
4-[5-(8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(3-hydroxy-3-methylbutyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 554.64 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(3-hydroxy-3-methylbutyl)indazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 155883764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).