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

C26H29FN6O2S — CID 159700771

IUPACmethyl 3-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]propanoate
SMILESCCc1nc2ccc(N3CCC(CCC(=O)OC)C3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C26H29FN6O2S/c1-4-20-25(31(2)26-29-21(16-36-26)18-6-8-19(27)9-7-18)33-22(28-20)10-11-23(30-33)32-14-13-17(15-32)5-12-24(34)35-3/h6-11,16-17H,4-5,12-15H2,1-3H3
InChIKeyMXOZGKPMRZNPDN-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.10
Rot. Bonds8

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

methyl 3-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]propanoate (PubChem CID 159700771) has the molecular formula C26H29FN6O2S and a molecular weight of 508.62 g/mol. Its IUPAC name is methyl 3-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]propanoate
PubChem CID159700771
Molecular FormulaC26H29FN6O2S
Molecular Weight508.62 g/mol
Exact Mass508.21
IUPAC Namemethyl 3-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]propanoate
SMILESCCc1nc2ccc(N3CCC(CCC(=O)OC)C3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C26H29FN6O2S/c1-4-20-25(31(2)26-29-21(16-36-26)18-6-8-19(27)9-7-18)33-22(28-20)10-11-23(30-33)32-14-13-17(15-32)5-12-24(34)35-3/h6-11,16-17H,4-5,12-15H2,1-3H3
InChIKeyMXOZGKPMRZNPDN-UHFFFAOYSA-N
XLogP5.10
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 3-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]propanoate 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
N-(1-(2-ethyl-3-((4-(4-fluorophenyl) thiazol-2-yl)(methyl)amino) imidazo[1,2-b]pyridazin-6-yl)pyrrolidin-3-yl)methane-sulfonamide
CID 117762992
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
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 methyl 3-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]propanoate?
The IUPAC name of methyl 3-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]propanoate (CID 159700771) is methyl 3-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]propanoate is CCc1nc2ccc(N3CCC(CCC(=O)OC)C3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of methyl 3-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]propanoate?
The InChIKey is MXOZGKPMRZNPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2S/c1-4-20-25(31(2)26-29-21(16-36-26)18-6-8-19(27)9-7-18)33-22(28-20)10-11-23(30-33)32-14-13-17(15-32)5-12-24(34)35-3/h6-11,16-17H,4-5,12-15H2,1-3H3.
What are the key properties of methyl 3-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]propanoate?
methyl 3-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]propanoate has a molecular weight of 508.62 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]propanoate is sourced from PubChem (CID 159700771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).