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

C33H35FN8O2S — CID 144760394

IUPAC3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]-1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one
SMILESCCc1nc2ccc(N3CCN(C4CCN(Cc5ccc(O)cc5)C4=O)CC3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C33H35FN8O2S/c1-3-26-31(38(2)33-36-27(21-45-33)23-6-8-24(34)9-7-23)42-29(35-26)12-13-30(37-42)40-18-16-39(17-19-40)28-14-15-41(32(28)44)20-22-4-10-25(43)11-5-22/h4-13,21,28,43H,3,14-20H2,1-2H3
InChIKeyYNNGRQHFZAXAQQ-UHFFFAOYSA-N
MW626.76 g/mol
LogP4.95
Rot. Bonds8

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

3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]-1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 144760394) has the molecular formula C33H35FN8O2S and a molecular weight of 626.76 g/mol. Its IUPAC name is 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]-1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]-1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one
PubChem CID144760394
Molecular FormulaC33H35FN8O2S
Molecular Weight626.76 g/mol
Exact Mass626.26
IUPAC Name3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]-1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one
SMILESCCc1nc2ccc(N3CCN(C4CCN(Cc5ccc(O)cc5)C4=O)CC3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C33H35FN8O2S/c1-3-26-31(38(2)33-36-27(21-45-33)23-6-8-24(34)9-7-23)42-29(35-26)12-13-30(37-42)40-18-16-39(17-19-40)28-14-15-41(32(28)44)20-22-4-10-25(43)11-5-22/h4-13,21,28,43H,3,14-20H2,1-2H3
InChIKeyYNNGRQHFZAXAQQ-UHFFFAOYSA-N
XLogP4.95
TPSA93.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.76
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]-1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]-1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]-1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one (CID 144760394) is 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]-1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]-1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]-1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one is CCc1nc2ccc(N3CCN(C4CCN(Cc5ccc(O)cc5)C4=O)CC3)nn2c1N(C)c1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]-1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is YNNGRQHFZAXAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN8O2S/c1-3-26-31(38(2)33-36-27(21-45-33)23-6-8-24(34)9-7-23)42-29(35-26)12-13-30(37-42)40-18-16-39(17-19-40)28-14-15-41(32(28)44)20-22-4-10-25(43)11-5-22/h4-13,21,28,43H,3,14-20H2,1-2H3.
What are the key properties of 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]-1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one?
3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]-1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 626.76 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]-1-[(4-hydroxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 144760394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).