2-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol

C20H23F3N4OS — CID 167228035

IUPAC2-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol
SMILESCC(C)(O)C1CCC(Nc2ccc3ncc(-c4ccc(C(F)(F)F)s4)n3n2)CC1
InChIInChI=1S/C20H23F3N4OS/c1-19(2,28)12-3-5-13(6-4-12)25-17-9-10-18-24-11-14(27(18)26-17)15-7-8-16(29-15)20(21,22)23/h7-13,28H,3-6H2,1-2H3,(H,25,26)
InChIKeyQFVLYAVQUXBTIF-UHFFFAOYSA-N
MW424.49 g/mol
LogP5.22
Rot. Bonds4

About 2-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol

2-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol (PubChem CID 167228035) has the molecular formula C20H23F3N4OS and a molecular weight of 424.49 g/mol. Its IUPAC name is 2-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol
PubChem CID167228035
Molecular FormulaC20H23F3N4OS
Molecular Weight424.49 g/mol
Exact Mass424.15
IUPAC Name2-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol
SMILESCC(C)(O)C1CCC(Nc2ccc3ncc(-c4ccc(C(F)(F)F)s4)n3n2)CC1
InChIInChI=1S/C20H23F3N4OS/c1-19(2,28)12-3-5-13(6-4-12)25-17-9-10-18-24-11-14(27(18)26-17)15-7-8-16(29-15)20(21,22)23/h7-13,28H,3-6H2,1-2H3,(H,25,26)
InChIKeyQFVLYAVQUXBTIF-UHFFFAOYSA-N
XLogP5.22
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol?
The IUPAC name of 2-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol (CID 167228035) is 2-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol.
What is the SMILES notation for 2-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol?
The canonical SMILES for 2-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol is CC(C)(O)C1CCC(Nc2ccc3ncc(-c4ccc(C(F)(F)F)s4)n3n2)CC1.
What is the InChIKey of 2-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol?
The InChIKey is QFVLYAVQUXBTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4OS/c1-19(2,28)12-3-5-13(6-4-12)25-17-9-10-18-24-11-14(27(18)26-17)15-7-8-16(29-15)20(21,22)23/h7-13,28H,3-6H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol?
2-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol has a molecular weight of 424.49 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexyl]propan-2-ol is sourced from PubChem (CID 167228035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).