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

C24H29FN6O — CID 154598750

IUPAC2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-[1-(fluoromethyl)pyrazol-4-yl]phenol
SMILESCN(c1ccc(-c2ccc(-c3cnn(CF)c3)cc2O)nn1)C1C[C@]2(C)CC[C@](C)(C1)N2
InChIInChI=1S/C24H29FN6O/c1-23-8-9-24(2,29-23)12-18(11-23)30(3)22-7-6-20(27-28-22)19-5-4-16(10-21(19)32)17-13-26-31(14-17)15-25/h4-7,10,13-14,18,29,32H,8-9,11-12,15H2,1-3H3/t18?,23-,24+
InChIKeyOCRBQIDYYDJEDC-OIPYLKGRSA-N
MW436.54 g/mol
LogP4.14
Rot. Bonds5

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

2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-[1-(fluoromethyl)pyrazol-4-yl]phenol (PubChem CID 154598750) 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]-5-[1-(fluoromethyl)pyrazol-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]-5-[1-(fluoromethyl)pyrazol-4-yl]phenol
PubChem CID154598750
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]-5-[1-(fluoromethyl)pyrazol-4-yl]phenol
SMILESCN(c1ccc(-c2ccc(-c3cnn(CF)c3)cc2O)nn1)C1C[C@]2(C)CC[C@](C)(C1)N2
InChIInChI=1S/C24H29FN6O/c1-23-8-9-24(2,29-23)12-18(11-23)30(3)22-7-6-20(27-28-22)19-5-4-16(10-21(19)32)17-13-26-31(14-17)15-25/h4-7,10,13-14,18,29,32H,8-9,11-12,15H2,1-3H3/t18?,23-,24+
InChIKeyOCRBQIDYYDJEDC-OIPYLKGRSA-N
XLogP4.14
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.14
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]-5-[1-(fluoromethyl)pyrazol-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]-5-[1-(fluoromethyl)pyrazol-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]-5-[1-(fluoromethyl)pyrazol-4-yl]phenol (CID 154598750) is 2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-[1-(fluoromethyl)pyrazol-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]-5-[1-(fluoromethyl)pyrazol-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]-5-[1-(fluoromethyl)pyrazol-4-yl]phenol is CN(c1ccc(-c2ccc(-c3cnn(CF)c3)cc2O)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]-5-[1-(fluoromethyl)pyrazol-4-yl]phenol?
The InChIKey is OCRBQIDYYDJEDC-OIPYLKGRSA-N. The full InChI is InChI=1S/C24H29FN6O/c1-23-8-9-24(2,29-23)12-18(11-23)30(3)22-7-6-20(27-28-22)19-5-4-16(10-21(19)32)17-13-26-31(14-17)15-25/h4-7,10,13-14,18,29,32H,8-9,11-12,15H2,1-3H3/t18?,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]-5-[1-(fluoromethyl)pyrazol-4-yl]phenol?
2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-[1-(fluoromethyl)pyrazol-4-yl]phenol has a molecular weight of 436.54 g/mol, XLogP of 4.14, 5 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]-5-[1-(fluoromethyl)pyrazol-4-yl]phenol is sourced from PubChem (CID 154598750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).