trans-(1R,4R)-4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cycloheptan-1-ol

C20H21F3N4O — CID 163304070

IUPACtrans-(1R,4R)-4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cycloheptan-1-ol
SMILESO[C@@H]1CCC[C@@H](Nc2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3n2)CC1
InChIInChI=1S/C20H21F3N4O/c21-20(22,23)14-4-1-3-13(11-14)17-12-24-19-10-9-18(26-27(17)19)25-15-5-2-6-16(28)8-7-15/h1,3-4,9-12,15-16,28H,2,5-8H2,(H,25,26)/t15-,16-/m1/s1
InChIKeyQHOUJVDMEOLJQS-HZPDHXFCSA-N
MW390.41 g/mol
LogP4.52
Rot. Bonds3

About trans-(1R,4R)-4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cycloheptan-1-ol

trans-(1R,4R)-4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cycloheptan-1-ol (PubChem CID 163304070) has the molecular formula C20H21F3N4O and a molecular weight of 390.41 g/mol. Its IUPAC name is trans-(1R,4R)-4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cycloheptan-1-ol.

Molecular Properties

Compound Nametrans-(1R,4R)-4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cycloheptan-1-ol
PubChem CID163304070
Molecular FormulaC20H21F3N4O
Molecular Weight390.41 g/mol
Exact Mass390.17
IUPAC Nametrans-(1R,4R)-4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cycloheptan-1-ol
SMILESO[C@@H]1CCC[C@@H](Nc2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3n2)CC1
InChIInChI=1S/C20H21F3N4O/c21-20(22,23)14-4-1-3-13(11-14)17-12-24-19-10-9-18(26-27(17)19)25-15-5-2-6-16(28)8-7-15/h1,3-4,9-12,15-16,28H,2,5-8H2,(H,25,26)/t15-,16-/m1/s1
InChIKeyQHOUJVDMEOLJQS-HZPDHXFCSA-N
XLogP4.52
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,4R)-4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cycloheptan-1-ol?
The IUPAC name of trans-(1R,4R)-4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cycloheptan-1-ol (CID 163304070) is trans-(1R,4R)-4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cycloheptan-1-ol.
What is the SMILES notation for trans-(1R,4R)-4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cycloheptan-1-ol?
The canonical SMILES for trans-(1R,4R)-4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cycloheptan-1-ol is O[C@@H]1CCC[C@@H](Nc2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3n2)CC1.
What is the InChIKey of trans-(1R,4R)-4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cycloheptan-1-ol?
The InChIKey is QHOUJVDMEOLJQS-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H21F3N4O/c21-20(22,23)14-4-1-3-13(11-14)17-12-24-19-10-9-18(26-27(17)19)25-15-5-2-6-16(28)8-7-15/h1,3-4,9-12,15-16,28H,2,5-8H2,(H,25,26)/t15-,16-/m1/s1.
What are the key properties of trans-(1R,4R)-4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cycloheptan-1-ol?
trans-(1R,4R)-4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cycloheptan-1-ol has a molecular weight of 390.41 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,4R)-4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cycloheptan-1-ol is sourced from PubChem (CID 163304070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).