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

C24H28F2N6O — CID 149302210

IUPAC5-[1-(difluoromethyl)pyrazol-4-yl]-2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol
SMILESCN(c1ccc(-c2ccc(-c3cnn(C(F)F)c3)cc2O)nn1)C1C[C@]2(C)CC[C@](C)(C1)N2
InChIInChI=1S/C24H28F2N6O/c1-23-8-9-24(2,30-23)12-17(11-23)31(3)21-7-6-19(28-29-21)18-5-4-15(10-20(18)33)16-13-27-32(14-16)22(25)26/h4-7,10,13-14,17,22,30,33H,8-9,11-12H2,1-3H3/t17?,23-,24+
InChIKeyXWZGMCOQWUURKV-XZMFGSITSA-N
MW454.53 g/mol
LogP4.61
Rot. Bonds5

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

5-[1-(difluoromethyl)pyrazol-4-yl]-2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol (PubChem CID 149302210) has the molecular formula C24H28F2N6O and a molecular weight of 454.53 g/mol. Its IUPAC name is 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name5-[1-(difluoromethyl)pyrazol-4-yl]-2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol
PubChem CID149302210
Molecular FormulaC24H28F2N6O
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Name5-[1-(difluoromethyl)pyrazol-4-yl]-2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol
SMILESCN(c1ccc(-c2ccc(-c3cnn(C(F)F)c3)cc2O)nn1)C1C[C@]2(C)CC[C@](C)(C1)N2
InChIInChI=1S/C24H28F2N6O/c1-23-8-9-24(2,30-23)12-17(11-23)31(3)21-7-6-19(28-29-21)18-5-4-15(10-20(18)33)16-13-27-32(14-16)22(25)26/h4-7,10,13-14,17,22,30,33H,8-9,11-12H2,1-3H3/t17?,23-,24+
InChIKeyXWZGMCOQWUURKV-XZMFGSITSA-N
XLogP4.61
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol?
The IUPAC name of 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol (CID 149302210) is 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol.
What is the SMILES notation for 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol?
The canonical SMILES for 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol is CN(c1ccc(-c2ccc(-c3cnn(C(F)F)c3)cc2O)nn1)C1C[C@]2(C)CC[C@](C)(C1)N2.
What is the InChIKey of 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol?
The InChIKey is XWZGMCOQWUURKV-XZMFGSITSA-N. The full InChI is InChI=1S/C24H28F2N6O/c1-23-8-9-24(2,30-23)12-17(11-23)31(3)21-7-6-19(28-29-21)18-5-4-15(10-20(18)33)16-13-27-32(14-16)22(25)26/h4-7,10,13-14,17,22,30,33H,8-9,11-12H2,1-3H3/t17?,23-,24+.
What are the key properties of 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol?
5-[1-(difluoromethyl)pyrazol-4-yl]-2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol has a molecular weight of 454.53 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(difluoromethyl)pyrazol-4-yl]-2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol is sourced from PubChem (CID 149302210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).