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

C24H29FN6O — CID 154598748

IUPAC2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(1-methylpyrazol-4-yl)phenol
SMILESCN(c1ccc(-c2c(O)cc(-c3cnn(C)c3)cc2F)nn1)C1C[C@]2(C)CC[C@](C)(C1)N2
InChIInChI=1S/C24H29FN6O/c1-23-7-8-24(2,29-23)12-17(11-23)31(4)21-6-5-19(27-28-21)22-18(25)9-15(10-20(22)32)16-13-26-30(3)14-16/h5-6,9-10,13-14,17,29,32H,7-8,11-12H2,1-4H3/t17?,23-,24+
InChIKeyDQXQPTWUUINFFB-XZMFGSITSA-N
MW436.54 g/mol
LogP3.89
Rot. Bonds4

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

2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(1-methylpyrazol-4-yl)phenol (PubChem CID 154598748) has the molecular formula C24H29FN6O and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(1-methylpyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(1-methylpyrazol-4-yl)phenol
PubChem CID154598748
Molecular FormulaC24H29FN6O
Molecular Weight436.54 g/mol
Exact Mass436.24
IUPAC Name2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(1-methylpyrazol-4-yl)phenol
SMILESCN(c1ccc(-c2c(O)cc(-c3cnn(C)c3)cc2F)nn1)C1C[C@]2(C)CC[C@](C)(C1)N2
InChIInChI=1S/C24H29FN6O/c1-23-7-8-24(2,29-23)12-17(11-23)31(4)21-6-5-19(27-28-21)22-18(25)9-15(10-20(22)32)16-13-26-30(3)14-16/h5-6,9-10,13-14,17,29,32H,7-8,11-12H2,1-4H3/t17?,23-,24+
InChIKeyDQXQPTWUUINFFB-XZMFGSITSA-N
XLogP3.89
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(1-methylpyrazol-4-yl)phenol?
The IUPAC name of 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(1-methylpyrazol-4-yl)phenol (CID 154598748) is 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(1-methylpyrazol-4-yl)phenol.
What is the SMILES notation for 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(1-methylpyrazol-4-yl)phenol?
The canonical SMILES for 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(1-methylpyrazol-4-yl)phenol is CN(c1ccc(-c2c(O)cc(-c3cnn(C)c3)cc2F)nn1)C1C[C@]2(C)CC[C@](C)(C1)N2.
What is the InChIKey of 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(1-methylpyrazol-4-yl)phenol?
The InChIKey is DQXQPTWUUINFFB-XZMFGSITSA-N. The full InChI is InChI=1S/C24H29FN6O/c1-23-7-8-24(2,29-23)12-17(11-23)31(4)21-6-5-19(27-28-21)22-18(25)9-15(10-20(22)32)16-13-26-30(3)14-16/h5-6,9-10,13-14,17,29,32H,7-8,11-12H2,1-4H3/t17?,23-,24+.
What are the key properties of 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(1-methylpyrazol-4-yl)phenol?
2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(1-methylpyrazol-4-yl)phenol has a molecular weight of 436.54 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-fluoro-5-(1-methylpyrazol-4-yl)phenol is sourced from PubChem (CID 154598748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).