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

C19H19F3N4OS — CID 167228065

IUPAC3-ethyl-4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohex-3-en-1-ol
SMILESCCC1=C(Nc2ccc3ncc(-c4ccc(C(F)(F)F)s4)n3n2)CCC(O)C1
InChIInChI=1S/C19H19F3N4OS/c1-2-11-9-12(27)3-4-13(11)24-17-7-8-18-23-10-14(26(18)25-17)15-5-6-16(28-15)19(20,21)22/h5-8,10,12,27H,2-4,9H2,1H3,(H,24,25)
InChIKeyQWBPCLKNKLVXEW-UHFFFAOYSA-N
MW408.45 g/mol
LogP5.10
Rot. Bonds4

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

3-ethyl-4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohex-3-en-1-ol (PubChem CID 167228065) has the molecular formula C19H19F3N4OS and a molecular weight of 408.45 g/mol. Its IUPAC name is 3-ethyl-4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohex-3-en-1-ol.

Molecular Properties

Compound Name3-ethyl-4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohex-3-en-1-ol
PubChem CID167228065
Molecular FormulaC19H19F3N4OS
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name3-ethyl-4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohex-3-en-1-ol
SMILESCCC1=C(Nc2ccc3ncc(-c4ccc(C(F)(F)F)s4)n3n2)CCC(O)C1
InChIInChI=1S/C19H19F3N4OS/c1-2-11-9-12(27)3-4-13(11)24-17-7-8-18-23-10-14(26(18)25-17)15-5-6-16(28-15)19(20,21)22/h5-8,10,12,27H,2-4,9H2,1H3,(H,24,25)
InChIKeyQWBPCLKNKLVXEW-UHFFFAOYSA-N
XLogP5.10
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohex-3-en-1-ol?
The IUPAC name of 3-ethyl-4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohex-3-en-1-ol (CID 167228065) is 3-ethyl-4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohex-3-en-1-ol.
What is the SMILES notation for 3-ethyl-4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohex-3-en-1-ol?
The canonical SMILES for 3-ethyl-4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohex-3-en-1-ol is CCC1=C(Nc2ccc3ncc(-c4ccc(C(F)(F)F)s4)n3n2)CCC(O)C1.
What is the InChIKey of 3-ethyl-4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohex-3-en-1-ol?
The InChIKey is QWBPCLKNKLVXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4OS/c1-2-11-9-12(27)3-4-13(11)24-17-7-8-18-23-10-14(26(18)25-17)15-5-6-16(28-15)19(20,21)22/h5-8,10,12,27H,2-4,9H2,1H3,(H,24,25).
What are the key properties of 3-ethyl-4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohex-3-en-1-ol?
3-ethyl-4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohex-3-en-1-ol has a molecular weight of 408.45 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[[3-[5-(trifluoromethyl)thiophen-2-yl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohex-3-en-1-ol is sourced from PubChem (CID 167228065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).