2-bromo-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-4-carboxamide

C20H13BrFN7OS — CID 118537169

IUPAC2-bromo-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-4-carboxamide
SMILESCn1cc(-c2ccc3nc(NC(=O)c4csc(Br)n4)cn3n2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H13BrFN7OS/c1-28-8-13(18(27-28)11-2-4-12(22)5-3-11)14-6-7-17-24-16(9-29(17)26-14)25-19(30)15-10-31-20(21)23-15/h2-10H,1H3,(H,25,30)
InChIKeyDFBNGXSRMFEFOE-UHFFFAOYSA-N
MW498.34 g/mol
LogP4.41
Rot. Bonds4

About 2-bromo-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-4-carboxamide

2-bromo-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 118537169) has the molecular formula C20H13BrFN7OS and a molecular weight of 498.34 g/mol. Its IUPAC name is 2-bromo-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID118537169
Molecular FormulaC20H13BrFN7OS
Molecular Weight498.34 g/mol
Exact Mass497.01
IUPAC Name2-bromo-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-4-carboxamide
SMILESCn1cc(-c2ccc3nc(NC(=O)c4csc(Br)n4)cn3n2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C20H13BrFN7OS/c1-28-8-13(18(27-28)11-2-4-12(22)5-3-11)14-6-7-17-24-16(9-29(17)26-14)25-19(30)15-10-31-20(21)23-15/h2-10H,1H3,(H,25,30)
InChIKeyDFBNGXSRMFEFOE-UHFFFAOYSA-N
XLogP4.41
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.34
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-bromo-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-4-carboxamide (CID 118537169) is 2-bromo-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-bromo-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-bromo-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-4-carboxamide is Cn1cc(-c2ccc3nc(NC(=O)c4csc(Br)n4)cn3n2)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-bromo-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is DFBNGXSRMFEFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrFN7OS/c1-28-8-13(18(27-28)11-2-4-12(22)5-3-11)14-6-7-17-24-16(9-29(17)26-14)25-19(30)15-10-31-20(21)23-15/h2-10H,1H3,(H,25,30).
What are the key properties of 2-bromo-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-4-carboxamide?
2-bromo-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 498.34 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[6-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118537169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).