tert-butyl 4-[8-ethyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate

C25H30FN5O3 — CID 123712878

IUPACtert-butyl 4-[8-ethyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate
SMILESCCc1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)C(C)C3)nc12
InChIInChI=1S/C25H30FN5O3/c1-6-17-13-20(18-7-9-19(26)10-8-18)28-31-15-21(27-22(17)31)23(32)29-11-12-30(16(2)14-29)24(33)34-25(3,4)5/h7-10,13,15-16H,6,11-12,14H2,1-5H3
InChIKeyBWEPANFSARGQNX-UHFFFAOYSA-N
MW467.55 g/mol
LogP4.18
Rot. Bonds3

About tert-butyl 4-[8-ethyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[8-ethyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate (PubChem CID 123712878) has the molecular formula C25H30FN5O3 and a molecular weight of 467.55 g/mol. Its IUPAC name is tert-butyl 4-[8-ethyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[8-ethyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate
PubChem CID123712878
Molecular FormulaC25H30FN5O3
Molecular Weight467.55 g/mol
Exact Mass467.23
IUPAC Nametert-butyl 4-[8-ethyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate
SMILESCCc1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)C(C)C3)nc12
InChIInChI=1S/C25H30FN5O3/c1-6-17-13-20(18-7-9-19(26)10-8-18)28-31-15-21(27-22(17)31)23(32)29-11-12-30(16(2)14-29)24(33)34-25(3,4)5/h7-10,13,15-16H,6,11-12,14H2,1-5H3
InChIKeyBWEPANFSARGQNX-UHFFFAOYSA-N
XLogP4.18
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-ethyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[8-ethyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate (CID 123712878) is tert-butyl 4-[8-ethyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[8-ethyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[8-ethyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate is CCc1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)C(C)C3)nc12.
What is the InChIKey of tert-butyl 4-[8-ethyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is BWEPANFSARGQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O3/c1-6-17-13-20(18-7-9-19(26)10-8-18)28-31-15-21(27-22(17)31)23(32)29-11-12-30(16(2)14-29)24(33)34-25(3,4)5/h7-10,13,15-16H,6,11-12,14H2,1-5H3.
What are the key properties of tert-butyl 4-[8-ethyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[8-ethyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 467.55 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[8-ethyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 123712878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).