2-[6-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol

C23H27FN6O — CID 162644974

IUPAC2-[6-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCN(c1ccc(-c2ccc(-c3cnn(C)c3)cc2O)nn1)[C@H]1C[C@@H]2CC[C@@](C)(N2)[C@H]1F
InChIInChI=1S/C23H27FN6O/c1-23-9-8-16(26-23)11-19(22(23)24)30(3)21-7-6-18(27-28-21)17-5-4-14(10-20(17)31)15-12-25-29(2)13-15/h4-7,10,12-13,16,19,22,26,31H,8-9,11H2,1-3H3/t16-,19-,22-,23+/m0/s1
InChIKeyDKTYTOQZGPPDSL-GJYWDZNJSA-N
MW422.51 g/mol
LogP3.31
Rot. Bonds4

About 2-[6-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol

2-[6-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol (PubChem CID 162644974) has the molecular formula C23H27FN6O and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[6-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
PubChem CID162644974
Molecular FormulaC23H27FN6O
Molecular Weight422.51 g/mol
Exact Mass422.22
IUPAC Name2-[6-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCN(c1ccc(-c2ccc(-c3cnn(C)c3)cc2O)nn1)[C@H]1C[C@@H]2CC[C@@](C)(N2)[C@H]1F
InChIInChI=1S/C23H27FN6O/c1-23-9-8-16(26-23)11-19(22(23)24)30(3)21-7-6-18(27-28-21)17-5-4-14(10-20(17)31)15-12-25-29(2)13-15/h4-7,10,12-13,16,19,22,26,31H,8-9,11H2,1-3H3/t16-,19-,22-,23+/m0/s1
InChIKeyDKTYTOQZGPPDSL-GJYWDZNJSA-N
XLogP3.31
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The IUPAC name of 2-[6-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol (CID 162644974) is 2-[6-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol.
What is the SMILES notation for 2-[6-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The canonical SMILES for 2-[6-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol is CN(c1ccc(-c2ccc(-c3cnn(C)c3)cc2O)nn1)[C@H]1C[C@@H]2CC[C@@](C)(N2)[C@H]1F.
What is the InChIKey of 2-[6-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The InChIKey is DKTYTOQZGPPDSL-GJYWDZNJSA-N. The full InChI is InChI=1S/C23H27FN6O/c1-23-9-8-16(26-23)11-19(22(23)24)30(3)21-7-6-18(27-28-21)17-5-4-14(10-20(17)31)15-12-25-29(2)13-15/h4-7,10,12-13,16,19,22,26,31H,8-9,11H2,1-3H3/t16-,19-,22-,23+/m0/s1.
What are the key properties of 2-[6-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
2-[6-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol has a molecular weight of 422.51 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol is sourced from PubChem (CID 162644974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).