4-[6-[[(1R,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxybenzonitrile

C20H22FN5O — CID 166586317

IUPAC4-[6-[[(1R,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxybenzonitrile
SMILESCN(c1ccc(-c2ccc(C#N)cc2O)nn1)[C@H]1C[C@H]2CCC[C@@H](N2)[C@H]1F
InChIInChI=1S/C20H22FN5O/c1-26(17-10-13-3-2-4-16(23-13)20(17)21)19-8-7-15(24-25-19)14-6-5-12(11-22)9-18(14)27/h5-9,13,16-17,20,23,27H,2-4,10H2,1H3/t13-,16-,17+,20-/m1/s1
InChIKeyRBKSQMROMVVIMT-PJKMLTEKSA-N
MW367.43 g/mol
LogP2.78
Rot. Bonds3

About 4-[6-[[(1R,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxybenzonitrile

4-[6-[[(1R,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxybenzonitrile (PubChem CID 166586317) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is 4-[6-[[(1R,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxybenzonitrile.

Molecular Properties

Compound Name4-[6-[[(1R,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxybenzonitrile
PubChem CID166586317
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name4-[6-[[(1R,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxybenzonitrile
SMILESCN(c1ccc(-c2ccc(C#N)cc2O)nn1)[C@H]1C[C@H]2CCC[C@@H](N2)[C@H]1F
InChIInChI=1S/C20H22FN5O/c1-26(17-10-13-3-2-4-16(23-13)20(17)21)19-8-7-15(24-25-19)14-6-5-12(11-22)9-18(14)27/h5-9,13,16-17,20,23,27H,2-4,10H2,1H3/t13-,16-,17+,20-/m1/s1
InChIKeyRBKSQMROMVVIMT-PJKMLTEKSA-N
XLogP2.78
TPSA85.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[6-[[(1R,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[(1R,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxybenzonitrile?
The IUPAC name of 4-[6-[[(1R,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxybenzonitrile (CID 166586317) is 4-[6-[[(1R,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxybenzonitrile.
What is the SMILES notation for 4-[6-[[(1R,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxybenzonitrile?
The canonical SMILES for 4-[6-[[(1R,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxybenzonitrile is CN(c1ccc(-c2ccc(C#N)cc2O)nn1)[C@H]1C[C@H]2CCC[C@@H](N2)[C@H]1F.
What is the InChIKey of 4-[6-[[(1R,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxybenzonitrile?
The InChIKey is RBKSQMROMVVIMT-PJKMLTEKSA-N. The full InChI is InChI=1S/C20H22FN5O/c1-26(17-10-13-3-2-4-16(23-13)20(17)21)19-8-7-15(24-25-19)14-6-5-12(11-22)9-18(14)27/h5-9,13,16-17,20,23,27H,2-4,10H2,1H3/t13-,16-,17+,20-/m1/s1.
What are the key properties of 4-[6-[[(1R,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxybenzonitrile?
4-[6-[[(1R,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxybenzonitrile has a molecular weight of 367.43 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[[(1R,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxybenzonitrile is sourced from PubChem (CID 166586317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).