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

C18H18F3N5O — CID 172535346

IUPAC2-[7-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@@H](n2cnc3cc(-c4ccc(C(F)(F)F)cc4O)nnc32)C1
InChIInChI=1S/C18H18F3N5O/c1-25-6-2-3-12(9-25)26-10-22-15-8-14(23-24-17(15)26)13-5-4-11(7-16(13)27)18(19,20)21/h4-5,7-8,10,12,27H,2-3,6,9H2,1H3/t12-/m1/s1
InChIKeyKFADBAUZYUNPEI-GFCCVEGCSA-N
MW377.37 g/mol
LogP3.48
Rot. Bonds2

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

2-[7-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 172535346) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is 2-[7-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[7-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID172535346
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Name2-[7-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCN1CCC[C@@H](n2cnc3cc(-c4ccc(C(F)(F)F)cc4O)nnc32)C1
InChIInChI=1S/C18H18F3N5O/c1-25-6-2-3-12(9-25)26-10-22-15-8-14(23-24-17(15)26)13-5-4-11(7-16(13)27)18(19,20)21/h4-5,7-8,10,12,27H,2-3,6,9H2,1H3/t12-/m1/s1
InChIKeyKFADBAUZYUNPEI-GFCCVEGCSA-N
XLogP3.48
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[7-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol (CID 172535346) is 2-[7-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[7-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[7-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol is CN1CCC[C@@H](n2cnc3cc(-c4ccc(C(F)(F)F)cc4O)nnc32)C1.
What is the InChIKey of 2-[7-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is KFADBAUZYUNPEI-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18F3N5O/c1-25-6-2-3-12(9-25)26-10-22-15-8-14(23-24-17(15)26)13-5-4-11(7-16(13)27)18(19,20)21/h4-5,7-8,10,12,27H,2-3,6,9H2,1H3/t12-/m1/s1.
What are the key properties of 2-[7-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
2-[7-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 377.37 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(3R)-1-methylpiperidin-3-yl]imidazo[4,5-c]pyridazin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 172535346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).