2-[4-methyl-7-[(3R)-1-propan-2-ylpiperidin-3-yl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol

C21H24F3N5O — CID 172535331

IUPAC2-[4-methyl-7-[(3R)-1-propan-2-ylpiperidin-3-yl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1c(-c2ccc(C(F)(F)F)cc2O)nnc2c1ncn2[C@@H]1CCCN(C(C)C)C1
InChIInChI=1S/C21H24F3N5O/c1-12(2)28-8-4-5-15(10-28)29-11-25-19-13(3)18(26-27-20(19)29)16-7-6-14(9-17(16)30)21(22,23)24/h6-7,9,11-12,15,30H,4-5,8,10H2,1-3H3/t15-/m1/s1
InChIKeySNKMOXFEVNZDON-OAHLLOKOSA-N
MW419.45 g/mol
LogP4.57
Rot. Bonds3

About 2-[4-methyl-7-[(3R)-1-propan-2-ylpiperidin-3-yl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol

2-[4-methyl-7-[(3R)-1-propan-2-ylpiperidin-3-yl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 172535331) has the molecular formula C21H24F3N5O and a molecular weight of 419.45 g/mol. Its IUPAC name is 2-[4-methyl-7-[(3R)-1-propan-2-ylpiperidin-3-yl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-methyl-7-[(3R)-1-propan-2-ylpiperidin-3-yl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID172535331
Molecular FormulaC21H24F3N5O
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Name2-[4-methyl-7-[(3R)-1-propan-2-ylpiperidin-3-yl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1c(-c2ccc(C(F)(F)F)cc2O)nnc2c1ncn2[C@@H]1CCCN(C(C)C)C1
InChIInChI=1S/C21H24F3N5O/c1-12(2)28-8-4-5-15(10-28)29-11-25-19-13(3)18(26-27-20(19)29)16-7-6-14(9-17(16)30)21(22,23)24/h6-7,9,11-12,15,30H,4-5,8,10H2,1-3H3/t15-/m1/s1
InChIKeySNKMOXFEVNZDON-OAHLLOKOSA-N
XLogP4.57
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-Azanyl-1-propan-2-YL-pyrazolo(3,4-D)pyrimidin-3-YL)phenol
CID 24905143
5-(7-(4-((1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-2-fluorophenol
CID 46879449
3-[7-[2-fluoro-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-3-yl]phenol
CID 46880138
2-fluoro-5-(7-(4-((1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 46880217
3-((4-amino-1-tert-butyl-1H-pyrazolo(3,4-d)pyrimidin-3-yl)methyl)phenol
CID 16750071
5-(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol
CID 24905302
5-(4-amino-1-(3-methylcyclopentyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol
CID 24905315
4-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-hydroxybenzonitrile
CID 24905240
5-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenol
CID 24905280
5-(4-amino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methylphenol
CID 24905290
3-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-5-fluorophenol
CID 24905342
5-(7-(8-Ethyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl)-2-fluorophenol
CID 44226657

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-7-[(3R)-1-propan-2-ylpiperidin-3-yl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-methyl-7-[(3R)-1-propan-2-ylpiperidin-3-yl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol (CID 172535331) is 2-[4-methyl-7-[(3R)-1-propan-2-ylpiperidin-3-yl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-methyl-7-[(3R)-1-propan-2-ylpiperidin-3-yl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-methyl-7-[(3R)-1-propan-2-ylpiperidin-3-yl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol is Cc1c(-c2ccc(C(F)(F)F)cc2O)nnc2c1ncn2[C@@H]1CCCN(C(C)C)C1.
What is the InChIKey of 2-[4-methyl-7-[(3R)-1-propan-2-ylpiperidin-3-yl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is SNKMOXFEVNZDON-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24F3N5O/c1-12(2)28-8-4-5-15(10-28)29-11-25-19-13(3)18(26-27-20(19)29)16-7-6-14(9-17(16)30)21(22,23)24/h6-7,9,11-12,15,30H,4-5,8,10H2,1-3H3/t15-/m1/s1.
What are the key properties of 2-[4-methyl-7-[(3R)-1-propan-2-ylpiperidin-3-yl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
2-[4-methyl-7-[(3R)-1-propan-2-ylpiperidin-3-yl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 419.45 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-7-[(3R)-1-propan-2-ylpiperidin-3-yl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 172535331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).