2-[4-[[(1S,5R)-3-oxabicyclo[3.2.1]octan-8-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol

C21H19F3N4O2 — CID 171553788

IUPAC2-[4-[[(1S,5R)-3-oxabicyclo[3.2.1]octan-8-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(NC2[C@@H]3CC[C@H]2COC3)c2cnccc12
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)13-3-4-15(17(29)7-13)19-14-5-6-25-8-16(14)20(28-27-19)26-18-11-1-2-12(18)10-30-9-11/h3-8,11-12,18,29H,1-2,9-10H2,(H,26,28)/t11-,12+,18?
InChIKeyVIQZOXVJVSJDMN-HWRGOXINSA-N
MW416.40 g/mol
LogP4.25
Rot. Bonds3

About 2-[4-[[(1S,5R)-3-oxabicyclo[3.2.1]octan-8-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol

2-[4-[[(1S,5R)-3-oxabicyclo[3.2.1]octan-8-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol (PubChem CID 171553788) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-[4-[[(1S,5R)-3-oxabicyclo[3.2.1]octan-8-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[4-[[(1S,5R)-3-oxabicyclo[3.2.1]octan-8-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
PubChem CID171553788
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name2-[4-[[(1S,5R)-3-oxabicyclo[3.2.1]octan-8-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)ccc1-c1nnc(NC2[C@@H]3CC[C@H]2COC3)c2cnccc12
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)13-3-4-15(17(29)7-13)19-14-5-6-25-8-16(14)20(28-27-19)26-18-11-1-2-12(18)10-30-9-11/h3-8,11-12,18,29H,1-2,9-10H2,(H,26,28)/t11-,12+,18?
InChIKeyVIQZOXVJVSJDMN-HWRGOXINSA-N
XLogP4.25
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1S,5R)-3-oxabicyclo[3.2.1]octan-8-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 2-[4-[[(1S,5R)-3-oxabicyclo[3.2.1]octan-8-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol (CID 171553788) is 2-[4-[[(1S,5R)-3-oxabicyclo[3.2.1]octan-8-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[4-[[(1S,5R)-3-oxabicyclo[3.2.1]octan-8-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 2-[4-[[(1S,5R)-3-oxabicyclo[3.2.1]octan-8-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol is Oc1cc(C(F)(F)F)ccc1-c1nnc(NC2[C@@H]3CC[C@H]2COC3)c2cnccc12.
What is the InChIKey of 2-[4-[[(1S,5R)-3-oxabicyclo[3.2.1]octan-8-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
The InChIKey is VIQZOXVJVSJDMN-HWRGOXINSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c22-21(23,24)13-3-4-15(17(29)7-13)19-14-5-6-25-8-16(14)20(28-27-19)26-18-11-1-2-12(18)10-30-9-11/h3-8,11-12,18,29H,1-2,9-10H2,(H,26,28)/t11-,12+,18?.
What are the key properties of 2-[4-[[(1S,5R)-3-oxabicyclo[3.2.1]octan-8-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol?
2-[4-[[(1S,5R)-3-oxabicyclo[3.2.1]octan-8-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol has a molecular weight of 416.40 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1S,5R)-3-oxabicyclo[3.2.1]octan-8-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 171553788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).