(4-methoxyphenyl)methyl 2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate

C36H38ClFN6O4S — CID 170429627

IUPAC(4-methoxyphenyl)methyl 2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(COC(=O)c2nc(N3CCCc4c3nnc(Cl)c4C)sc2CCCOc2ccc(C#CCN3CCNCC3)cc2F)cc1
InChIInChI=1S/C36H38ClFN6O4S/c1-24-28-7-4-18-44(34(28)42-41-33(24)37)36-40-32(35(45)48-23-26-9-12-27(46-2)13-10-26)31(49-36)8-5-21-47-30-14-11-25(22-29(30)38)6-3-17-43-19-15-39-16-20-43/h9-14,22,39H,4-5,7-8,15-21,23H2,1-2H3
InChIKeyKHLCXEQNOQVUPK-UHFFFAOYSA-N
MW705.26 g/mol
LogP5.75
Rot. Bonds11

About (4-methoxyphenyl)methyl 2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate

(4-methoxyphenyl)methyl 2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate (PubChem CID 170429627) has the molecular formula C36H38ClFN6O4S and a molecular weight of 705.26 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate
PubChem CID170429627
Molecular FormulaC36H38ClFN6O4S
Molecular Weight705.26 g/mol
Exact Mass704.23
IUPAC Name(4-methoxyphenyl)methyl 2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(COC(=O)c2nc(N3CCCc4c3nnc(Cl)c4C)sc2CCCOc2ccc(C#CCN3CCNCC3)cc2F)cc1
InChIInChI=1S/C36H38ClFN6O4S/c1-24-28-7-4-18-44(34(28)42-41-33(24)37)36-40-32(35(45)48-23-26-9-12-27(46-2)13-10-26)31(49-36)8-5-21-47-30-14-11-25(22-29(30)38)6-3-17-43-19-15-39-16-20-43/h9-14,22,39H,4-5,7-8,15-21,23H2,1-2H3
InChIKeyKHLCXEQNOQVUPK-UHFFFAOYSA-N
XLogP5.75
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.26
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4-methoxyphenyl)methyl 2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl 2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate (CID 170429627) is (4-methoxyphenyl)methyl 2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate is COc1ccc(COC(=O)c2nc(N3CCCc4c3nnc(Cl)c4C)sc2CCCOc2ccc(C#CCN3CCNCC3)cc2F)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate?
The InChIKey is KHLCXEQNOQVUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClFN6O4S/c1-24-28-7-4-18-44(34(28)42-41-33(24)37)36-40-32(35(45)48-23-26-9-12-27(46-2)13-10-26)31(49-36)8-5-21-47-30-14-11-25(22-29(30)38)6-3-17-43-19-15-39-16-20-43/h9-14,22,39H,4-5,7-8,15-21,23H2,1-2H3.
What are the key properties of (4-methoxyphenyl)methyl 2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate?
(4-methoxyphenyl)methyl 2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate has a molecular weight of 705.26 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-5-[3-[2-fluoro-4-(3-piperazin-1-ylprop-1-ynyl)phenoxy]propyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 170429627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).