tert-butyl 2-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetate

C28H33FN6O2S — CID 161054923

IUPACtert-butyl 2-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetate
SMILESCCc1nc2ccc(N3CCC(CC(=O)OC(C)(C)C)C3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C28H33FN6O2S/c1-6-21-26(33(5)27-31-22(17-38-27)19-7-9-20(29)10-8-19)35-23(30-21)11-12-24(32-35)34-14-13-18(16-34)15-25(36)37-28(2,3)4/h7-12,17-18H,6,13-16H2,1-5H3
InChIKeyUCPULNGBTULJLW-UHFFFAOYSA-N
MW536.68 g/mol
LogP5.88
Rot. Bonds7

About tert-butyl 2-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetate

tert-butyl 2-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetate (PubChem CID 161054923) has the molecular formula C28H33FN6O2S and a molecular weight of 536.68 g/mol. Its IUPAC name is tert-butyl 2-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetate
PubChem CID161054923
Molecular FormulaC28H33FN6O2S
Molecular Weight536.68 g/mol
Exact Mass536.24
IUPAC Nametert-butyl 2-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetate
SMILESCCc1nc2ccc(N3CCC(CC(=O)OC(C)(C)C)C3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C28H33FN6O2S/c1-6-21-26(33(5)27-31-22(17-38-27)19-7-9-20(29)10-8-19)35-23(30-21)11-12-24(32-35)34-14-13-18(16-34)15-25(36)37-28(2,3)4/h7-12,17-18H,6,13-16H2,1-5H3
InChIKeyUCPULNGBTULJLW-UHFFFAOYSA-N
XLogP5.88
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetate with MolForge

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Related Compounds

3-(3-((4-(4-Fluorophenyl) thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl) piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)propanamide
CID 117761962
2-((2-Ethyl-6-(3-oxopyrrolidin-1-yl)imidazo[1,2-b]pyridazin-3-yl)(methyl)amino)-4-(4-fluorophenyl) thiazole-5-carbonitrile
CID 117762658
3-(3-((4-(4-Fluorophenyl) thiazol-2-yl)(methyl)amino)-6-(1-(methylsulfonyl) piperidin-4-yl)imidazo[1,2-b]pyridazin-2-yl)propan-1-ol
CID 117762984
2-(4-(2-Ethyl-3-((4-(4-fluorophenyl) thiazol-2-yl)(methyl)amino) imidazo[1,2-b]pyridazin-6-yl)piperazin-1-(2-(hydroxymethyl) pyrrolidin-1-yl)ethanone
CID 117763150
Tert-butyl 7-(3-((5-cyano-4-(4-fluorophenyl) thiazol-2-yl)(methyl)amino)-2-ethylimidazo[1,2-b]pyridazin-6-yl)-2,7-diazaspiro[4.4] nonane-2-carboxylate
CID 117763283
1-(2-(4-(2-Ethyl-3-((4-(4-fluorophenyl) thiazol-2-yl)(methyl)amino) imidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl)ethyl)pyrrolidin-2-one
CID 117763332
N-(2-ethyl-6-(4-(2-methoxyethyl) piperazin-1-yl)imidazo[1,2-b]pyridazin-3-yl)-4-(4-fluorophenyl)-N-methylthiazol-2-amine
CID 117763356
2-(4-(2-Ethyl-3-((4-(4-fluorophenyl) thiazol-2-yl)(methyl)amino) imidazo[1,2-b]pyridazin-6-yl)piperazin-1-yl)-1-(pyrrolidin-1-yl)ethanone
CID 117763384
(1-(2-Ethyl-3-((4-(4-fluorophenyl) thiazol-2-yl)(methyl)amino) imidazo[1,2-b]pyridazin-6-yl)piperidin-3-yl)methanol
CID 117763420
[1-(2-Ethyl-3-{[4-(4-fluoro-phenyl)-thiazol-2-yl]-methyl-amino}-imidazo[1,2-b]pyridazin-6-yl)-piperidin-3-ylmethyl]-carbamic acid tert-butyl ester
CID 117763493
1-(5-(2-ethyl-3-((4-(4-fluorophenyl) thiazol-2-yl)(methyl)amino) imidazo[1,2-b]pyridazin-6-yl)hexahydro-pyrrolo[3,4-c] pyrrol-2(1H)-yl)ethanone
CID 117763694
2-(1-(2-ethyl-3-((4-(4-fluorophenyl) thiazol-2-yl)(methyl)amino) imidazo[1,2-b]pyridazin-6-yl)piperidin-4-yl)-N,N-dimethylacetamide
CID 117763716

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetate (CID 161054923) is tert-butyl 2-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetate is CCc1nc2ccc(N3CCC(CC(=O)OC(C)(C)C)C3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of tert-butyl 2-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetate?
The InChIKey is UCPULNGBTULJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O2S/c1-6-21-26(33(5)27-31-22(17-38-27)19-7-9-20(29)10-8-19)35-23(30-21)11-12-24(32-35)34-14-13-18(16-34)15-25(36)37-28(2,3)4/h7-12,17-18H,6,13-16H2,1-5H3.
What are the key properties of tert-butyl 2-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetate?
tert-butyl 2-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetate has a molecular weight of 536.68 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 161054923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).