N-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide

C35H49ClFN7O2SSi — CID 171781466

About N-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide

N-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide (PubChem CID 171781466) has the molecular formula C35H49ClFN7O2SSi and a molecular weight of 714.43 g/mol. Its IUPAC name is N-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide
• PubChem CID: 171781466
• Molecular Formula: C35H49ClFN7O2SSi
• Molecular Weight: 714.43 g/mol
• Exact Mass: 713.31
• IUPAC Name: N-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide
• SMILES: CN1CCN(C2CC(C(=O)Nc3cc(Nc4cc(-c5cc(Cl)ccc5F)nnc4SC(C)(C)CO[Si](C)(C)C(C)(C)C)ccn3)C2)CC1
• InChI: InChI=1S/C35H49ClFN7O2SSi/c1-34(2,3)48(7,8)46-22-35(4,5)47-33-30(21-29(41-42-33)27-19-24(36)9-10-28(27)37)39-25-11-12-38-31(20-25)40-32(45)23-17-26(18-23)44-15-13-43(6)14-16-44/h9-12,19-21,23,26H,13-18,22H2,1-8H3,(H2,38,39,40,41,45)
• InChIKey: SFIPDBPIYUVQJV-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.43
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide?

The IUPAC name of N-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide (CID 171781466) is N-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide.

What is the SMILES notation for N-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide?

The canonical SMILES for N-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide is CN1CCN(C2CC(C(=O)Nc3cc(Nc4cc(-c5cc(Cl)ccc5F)nnc4SC(C)(C)CO[Si](C)(C)C(C)(C)C)ccn3)C2)CC1.

What is the InChIKey of N-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide?

The InChIKey is SFIPDBPIYUVQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49ClFN7O2SSi/c1-34(2,3)48(7,8)46-22-35(4,5)47-33-30(21-29(41-42-33)27-19-24(36)9-10-28(27)37)39-25-11-12-38-31(20-25)40-32(45)23-17-26(18-23)44-15-13-43(6)14-16-44/h9-12,19-21,23,26H,13-18,22H2,1-8H3,(H2,38,39,40,41,45).

What are the key properties of N-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide?

N-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide has a molecular weight of 714.43 g/mol, XLogP of 7.93, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]sulfanyl-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclobutane-1-carboxamide is sourced from PubChem (CID 171781466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).