2-[6-[[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol

C21H25F3N4O2 — CID 155284806

IUPAC2-[6-[[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(NC2CCC3CCC2N3CCO)nn1
InChIInChI=1S/C21H25F3N4O2/c1-12-10-13(21(22,23)24)11-18(30)20(12)16-5-7-19(27-26-16)25-15-4-2-14-3-6-17(15)28(14)8-9-29/h5,7,10-11,14-15,17,29-30H,2-4,6,8-9H2,1H3,(H,25,27)
InChIKeyDXZHPZCYSLAGSL-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.58
Rot. Bonds5

About 2-[6-[[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol

2-[6-[[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol (PubChem CID 155284806) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is 2-[6-[[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[6-[[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
PubChem CID155284806
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC Name2-[6-[[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(NC2CCC3CCC2N3CCO)nn1
InChIInChI=1S/C21H25F3N4O2/c1-12-10-13(21(22,23)24)11-18(30)20(12)16-5-7-19(27-26-16)25-15-4-2-14-3-6-17(15)28(14)8-9-29/h5,7,10-11,14-15,17,29-30H,2-4,6,8-9H2,1H3,(H,25,27)
InChIKeyDXZHPZCYSLAGSL-UHFFFAOYSA-N
XLogP3.58
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[6-[[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol (CID 155284806) is 2-[6-[[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[6-[[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[6-[[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(NC2CCC3CCC2N3CCO)nn1.
What is the InChIKey of 2-[6-[[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
The InChIKey is DXZHPZCYSLAGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c1-12-10-13(21(22,23)24)11-18(30)20(12)16-5-7-19(27-26-16)25-15-4-2-14-3-6-17(15)28(14)8-9-29/h5,7,10-11,14-15,17,29-30H,2-4,6,8-9H2,1H3,(H,25,27).
What are the key properties of 2-[6-[[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol?
2-[6-[[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol has a molecular weight of 422.45 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-2-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethyl)phenol is sourced from PubChem (CID 155284806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).