ethyl 5-[3-[4-[3-[[3-[tert-butyl(dimethyl)silyl]-3-oxopropyl]amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-1,3-thiazole-4-carboxylate

C35H45ClFN5O4SSi — CID 166028226

IUPACethyl 5-[3-[4-[3-[[3-[tert-butyl(dimethyl)silyl]-3-oxopropyl]amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCCc3c2nnc(Cl)c3C)sc1CCCOc1ccc(C#CCNCCC(=O)[Si](C)(C)C(C)(C)C)cc1F
InChIInChI=1S/C35H45ClFN5O4SSi/c1-8-45-33(44)30-28(47-34(39-30)42-20-10-13-25-23(2)31(36)40-41-32(25)42)14-11-21-46-27-16-15-24(22-26(27)37)12-9-18-38-19-17-29(43)48(6,7)35(3,4)5/h15-16,22,38H,8,10-11,13-14,17-21H2,1-7H3
InChIKeyWCMLCQXAODQZJB-UHFFFAOYSA-N
MW714.38 g/mol
LogP7.25
Rot. Bonds13

About ethyl 5-[3-[4-[3-[[3-[tert-butyl(dimethyl)silyl]-3-oxopropyl]amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-1,3-thiazole-4-carboxylate

ethyl 5-[3-[4-[3-[[3-[tert-butyl(dimethyl)silyl]-3-oxopropyl]amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-1,3-thiazole-4-carboxylate (PubChem CID 166028226) has the molecular formula C35H45ClFN5O4SSi and a molecular weight of 714.38 g/mol. Its IUPAC name is ethyl 5-[3-[4-[3-[[3-[tert-butyl(dimethyl)silyl]-3-oxopropyl]amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[4-[3-[[3-[tert-butyl(dimethyl)silyl]-3-oxopropyl]amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-1,3-thiazole-4-carboxylate
PubChem CID166028226
Molecular FormulaC35H45ClFN5O4SSi
Molecular Weight714.38 g/mol
Exact Mass713.26
IUPAC Nameethyl 5-[3-[4-[3-[[3-[tert-butyl(dimethyl)silyl]-3-oxopropyl]amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCCc3c2nnc(Cl)c3C)sc1CCCOc1ccc(C#CCNCCC(=O)[Si](C)(C)C(C)(C)C)cc1F
InChIInChI=1S/C35H45ClFN5O4SSi/c1-8-45-33(44)30-28(47-34(39-30)42-20-10-13-25-23(2)31(36)40-41-32(25)42)14-11-21-46-27-16-15-24(22-26(27)37)12-9-18-38-19-17-29(43)48(6,7)35(3,4)5/h15-16,22,38H,8,10-11,13-14,17-21H2,1-7H3
InChIKeyWCMLCQXAODQZJB-UHFFFAOYSA-N
XLogP7.25
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.38
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 5-[3-[4-[3-[[3-[tert-butyl(dimethyl)silyl]-3-oxopropyl]amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[4-[3-[[3-[tert-butyl(dimethyl)silyl]-3-oxopropyl]amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-[4-[3-[[3-[tert-butyl(dimethyl)silyl]-3-oxopropyl]amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-1,3-thiazole-4-carboxylate (CID 166028226) is ethyl 5-[3-[4-[3-[[3-[tert-butyl(dimethyl)silyl]-3-oxopropyl]amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-[4-[3-[[3-[tert-butyl(dimethyl)silyl]-3-oxopropyl]amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-[4-[3-[[3-[tert-butyl(dimethyl)silyl]-3-oxopropyl]amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N2CCCc3c2nnc(Cl)c3C)sc1CCCOc1ccc(C#CCNCCC(=O)[Si](C)(C)C(C)(C)C)cc1F.
What is the InChIKey of ethyl 5-[3-[4-[3-[[3-[tert-butyl(dimethyl)silyl]-3-oxopropyl]amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is WCMLCQXAODQZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45ClFN5O4SSi/c1-8-45-33(44)30-28(47-34(39-30)42-20-10-13-25-23(2)31(36)40-41-32(25)42)14-11-21-46-27-16-15-24(22-26(27)37)12-9-18-38-19-17-29(43)48(6,7)35(3,4)5/h15-16,22,38H,8,10-11,13-14,17-21H2,1-7H3.
What are the key properties of ethyl 5-[3-[4-[3-[[3-[tert-butyl(dimethyl)silyl]-3-oxopropyl]amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-1,3-thiazole-4-carboxylate?
ethyl 5-[3-[4-[3-[[3-[tert-butyl(dimethyl)silyl]-3-oxopropyl]amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 714.38 g/mol, XLogP of 7.25, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[4-[3-[[3-[tert-butyl(dimethyl)silyl]-3-oxopropyl]amino]prop-1-ynyl]-2-fluorophenoxy]propyl]-2-(3-chloro-4-methyl-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-8-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 166028226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).