2-[6-[[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol

C20H23F3N4O2 — CID 163200920

IUPAC2-[6-[[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol
SMILESCc1cc(OC(F)(F)F)cc(O)c1-c1ccc(N[C@@H]2CCCN3CCC[C@H]23)nn1
InChIInChI=1S/C20H23F3N4O2/c1-12-10-13(29-20(21,22)23)11-17(28)19(12)15-6-7-18(26-25-15)24-14-4-2-8-27-9-3-5-16(14)27/h6-7,10-11,14,16,28H,2-5,8-9H2,1H3,(H,24,26)/t14-,16-/m1/s1
InChIKeyWIMFKJQIGRMTGO-GDBMZVCRSA-N
MW408.42 g/mol
LogP4.09
Rot. Bonds4

About 2-[6-[[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol

2-[6-[[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol (PubChem CID 163200920) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-[6-[[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol.

Molecular Properties

Compound Name2-[6-[[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol
PubChem CID163200920
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name2-[6-[[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol
SMILESCc1cc(OC(F)(F)F)cc(O)c1-c1ccc(N[C@@H]2CCCN3CCC[C@H]23)nn1
InChIInChI=1S/C20H23F3N4O2/c1-12-10-13(29-20(21,22)23)11-17(28)19(12)15-6-7-18(26-25-15)24-14-4-2-8-27-9-3-5-16(14)27/h6-7,10-11,14,16,28H,2-5,8-9H2,1H3,(H,24,26)/t14-,16-/m1/s1
InChIKeyWIMFKJQIGRMTGO-GDBMZVCRSA-N
XLogP4.09
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[6-[[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol?
The IUPAC name of 2-[6-[[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol (CID 163200920) is 2-[6-[[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol.
What is the SMILES notation for 2-[6-[[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol?
The canonical SMILES for 2-[6-[[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol is Cc1cc(OC(F)(F)F)cc(O)c1-c1ccc(N[C@@H]2CCCN3CCC[C@H]23)nn1.
What is the InChIKey of 2-[6-[[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol?
The InChIKey is WIMFKJQIGRMTGO-GDBMZVCRSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-12-10-13(29-20(21,22)23)11-17(28)19(12)15-6-7-18(26-25-15)24-14-4-2-8-27-9-3-5-16(14)27/h6-7,10-11,14,16,28H,2-5,8-9H2,1H3,(H,24,26)/t14-,16-/m1/s1.
What are the key properties of 2-[6-[[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol?
2-[6-[[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol has a molecular weight of 408.42 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]amino]pyridazin-3-yl]-3-methyl-5-(trifluoromethoxy)phenol is sourced from PubChem (CID 163200920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).