2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidin-1-yl]-N-methylacetamide

C26H30FN7OS — CID 126690085

IUPAC2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidin-1-yl]-N-methylacetamide
SMILESCCc1nc2ccc(C3CCN(CC(=O)NC)CC3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C26H30FN7OS/c1-4-20-25(32(3)26-30-22(16-36-26)17-5-7-19(27)8-6-17)34-23(29-20)10-9-21(31-34)18-11-13-33(14-12-18)15-24(35)28-2/h5-10,16,18H,4,11-15H2,1-3H3,(H,28,35)
InChIKeyQRFAGJYIKYHBCH-UHFFFAOYSA-N
MW507.64 g/mol
LogP4.25
Rot. Bonds7

About 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidin-1-yl]-N-methylacetamide

2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidin-1-yl]-N-methylacetamide (PubChem CID 126690085) has the molecular formula C26H30FN7OS and a molecular weight of 507.64 g/mol. Its IUPAC name is 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidin-1-yl]-N-methylacetamide
PubChem CID126690085
Molecular FormulaC26H30FN7OS
Molecular Weight507.64 g/mol
Exact Mass507.22
IUPAC Name2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidin-1-yl]-N-methylacetamide
SMILESCCc1nc2ccc(C3CCN(CC(=O)NC)CC3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C26H30FN7OS/c1-4-20-25(32(3)26-30-22(16-36-26)17-5-7-19(27)8-6-17)34-23(29-20)10-9-21(31-34)18-11-13-33(14-12-18)15-24(35)28-2/h5-10,16,18H,4,11-15H2,1-3H3,(H,28,35)
InChIKeyQRFAGJYIKYHBCH-UHFFFAOYSA-N
XLogP4.25
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidin-1-yl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidin-1-yl]-N-methylacetamide (CID 126690085) is 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidin-1-yl]-N-methylacetamide is CCc1nc2ccc(C3CCN(CC(=O)NC)CC3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidin-1-yl]-N-methylacetamide?
The InChIKey is QRFAGJYIKYHBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7OS/c1-4-20-25(32(3)26-30-22(16-36-26)17-5-7-19(27)8-6-17)34-23(29-20)10-9-21(31-34)18-11-13-33(14-12-18)15-24(35)28-2/h5-10,16,18H,4,11-15H2,1-3H3,(H,28,35).
What are the key properties of 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidin-1-yl]-N-methylacetamide?
2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidin-1-yl]-N-methylacetamide has a molecular weight of 507.64 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 126690085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).