4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methoxyindazol-5-yl]phenyl]-2-fluorobenzonitrile

C33H33F2N5O3 — CID 135339434

IUPAC4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methoxyindazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCOc1c(F)c(-c2ccc(C(=O)N3C4CCC3CC(N)C4)cc2-c2ccc(C#N)c(F)c2)cc2cnn(CC(C)(C)O)c12
InChIInChI=1S/C33H33F2N5O3/c1-33(2,42)17-39-30-21(16-38-39)11-27(29(35)31(30)43-3)25-9-6-19(10-26(25)18-4-5-20(15-36)28(34)12-18)32(41)40-23-7-8-24(40)14-22(37)13-23/h4-6,9-12,16,22-24,42H,7-8,13-14,17,37H2,1-3H3
InChIKeyFAGZWDCDARFKFE-UHFFFAOYSA-N
MW585.66 g/mol
LogP5.39
Rot. Bonds6

About 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methoxyindazol-5-yl]phenyl]-2-fluorobenzonitrile

4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methoxyindazol-5-yl]phenyl]-2-fluorobenzonitrile (PubChem CID 135339434) has the molecular formula C33H33F2N5O3 and a molecular weight of 585.66 g/mol. Its IUPAC name is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methoxyindazol-5-yl]phenyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methoxyindazol-5-yl]phenyl]-2-fluorobenzonitrile
PubChem CID135339434
Molecular FormulaC33H33F2N5O3
Molecular Weight585.66 g/mol
Exact Mass585.26
IUPAC Name4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methoxyindazol-5-yl]phenyl]-2-fluorobenzonitrile
SMILESCOc1c(F)c(-c2ccc(C(=O)N3C4CCC3CC(N)C4)cc2-c2ccc(C#N)c(F)c2)cc2cnn(CC(C)(C)O)c12
InChIInChI=1S/C33H33F2N5O3/c1-33(2,42)17-39-30-21(16-38-39)11-27(29(35)31(30)43-3)25-9-6-19(10-26(25)18-4-5-20(15-36)28(34)12-18)32(41)40-23-7-8-24(40)14-22(37)13-23/h4-6,9-12,16,22-24,42H,7-8,13-14,17,37H2,1-3H3
InChIKeyFAGZWDCDARFKFE-UHFFFAOYSA-N
XLogP5.39
TPSA117.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.66
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methoxyindazol-5-yl]phenyl]-2-fluorobenzonitrile with MolForge

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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-(2-hydroxy-2-methylpropyl)-7-methoxyindazol-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-(2-hydroxy-2-methylpropyl)-7-methoxyindazol-5-yl]phenyl]-2-fluorobenzonitrile (CID 135339434) is 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methoxyindazol-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-(2-hydroxy-2-methylpropyl)-7-methoxyindazol-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-(2-hydroxy-2-methylpropyl)-7-methoxyindazol-5-yl]phenyl]-2-fluorobenzonitrile is COc1c(F)c(-c2ccc(C(=O)N3C4CCC3CC(N)C4)cc2-c2ccc(C#N)c(F)c2)cc2cnn(CC(C)(C)O)c12.
What is the InChIKey of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methoxyindazol-5-yl]phenyl]-2-fluorobenzonitrile?
The InChIKey is FAGZWDCDARFKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O3/c1-33(2,42)17-39-30-21(16-38-39)11-27(29(35)31(30)43-3)25-9-6-19(10-26(25)18-4-5-20(15-36)28(34)12-18)32(41)40-23-7-8-24(40)14-22(37)13-23/h4-6,9-12,16,22-24,42H,7-8,13-14,17,37H2,1-3H3.
What are the key properties of 4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methoxyindazol-5-yl]phenyl]-2-fluorobenzonitrile?
4-[5-(3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl)-2-[6-fluoro-1-(2-hydroxy-2-methylpropyl)-7-methoxyindazol-5-yl]phenyl]-2-fluorobenzonitrile has a molecular weight of 585.66 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2-hydroxy-2-methylpropyl)-7-methoxyindazol-5-yl]phenyl]-2-fluorobenzonitrile is sourced from PubChem (CID 135339434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).