methyl 3-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]propanoate

C21H22FN5O2S — CID 67453266

IUPACmethyl 3-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)CCc1cnc(-c2ccc(NCC3(c4ncccc4F)CCC3)nn2)s1
InChIInChI=1S/C21H22FN5O2S/c1-29-18(28)8-5-14-12-24-20(30-14)16-6-7-17(27-26-16)25-13-21(9-3-10-21)19-15(22)4-2-11-23-19/h2,4,6-7,11-12H,3,5,8-10,13H2,1H3,(H,25,27)
InChIKeyHETRSEMIXLIRIH-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.77
Rot. Bonds8

About methyl 3-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]propanoate

methyl 3-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]propanoate (PubChem CID 67453266) has the molecular formula C21H22FN5O2S and a molecular weight of 427.51 g/mol. Its IUPAC name is methyl 3-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]propanoate
PubChem CID67453266
Molecular FormulaC21H22FN5O2S
Molecular Weight427.51 g/mol
Exact Mass427.15
IUPAC Namemethyl 3-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]propanoate
SMILESCOC(=O)CCc1cnc(-c2ccc(NCC3(c4ncccc4F)CCC3)nn2)s1
InChIInChI=1S/C21H22FN5O2S/c1-29-18(28)8-5-14-12-24-20(30-14)16-6-7-17(27-26-16)25-13-21(9-3-10-21)19-15(22)4-2-11-23-19/h2,4,6-7,11-12H,3,5,8-10,13H2,1H3,(H,25,27)
InChIKeyHETRSEMIXLIRIH-UHFFFAOYSA-N
XLogP3.77
TPSA89.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]propanoate?
The IUPAC name of methyl 3-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]propanoate (CID 67453266) is methyl 3-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]propanoate?
The canonical SMILES for methyl 3-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]propanoate is COC(=O)CCc1cnc(-c2ccc(NCC3(c4ncccc4F)CCC3)nn2)s1.
What is the InChIKey of methyl 3-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]propanoate?
The InChIKey is HETRSEMIXLIRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2S/c1-29-18(28)8-5-14-12-24-20(30-14)16-6-7-17(27-26-16)25-13-21(9-3-10-21)19-15(22)4-2-11-23-19/h2,4,6-7,11-12H,3,5,8-10,13H2,1H3,(H,25,27).
What are the key properties of methyl 3-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]propanoate?
methyl 3-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]propanoate has a molecular weight of 427.51 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[6-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]-1,3-thiazol-5-yl]propanoate is sourced from PubChem (CID 67453266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).