trans-(1R,3R)-N-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclopentane-1-carboxamide

C34H47ClFN7O2SSi — CID 176589460

About trans-(1R,3R)-N-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclopentane-1-carboxamide

trans-(1R,3R)-N-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclopentane-1-carboxamide (PubChem CID 176589460) has the molecular formula C34H47ClFN7O2SSi and a molecular weight of 700.40 g/mol. Its IUPAC name is trans-(1R,3R)-N-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3R)-N-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclopentane-1-carboxamide
• PubChem CID: 176589460
• Molecular Formula: C34H47ClFN7O2SSi
• Molecular Weight: 700.40 g/mol
• Exact Mass: 699.30
• IUPAC Name: trans-(1R,3R)-N-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclopentane-1-carboxamide
• SMILES: CN1CCN([C@@H]2CC[C@@H](C(=O)Nc3cc(Nc4cc(-c5cc(Cl)ccc5F)nnc4SCCO[Si](C)(C)C(C)(C)C)ccn3)C2)CC1
• InChI: InChI=1S/C34H47ClFN7O2SSi/c1-34(2,3)47(5,6)45-17-18-46-33-30(22-29(40-41-33)27-20-24(35)8-10-28(27)36)38-25-11-12-37-31(21-25)39-32(44)23-7-9-26(19-23)43-15-13-42(4)14-16-43/h8,10-12,20-23,26H,7,9,13-19H2,1-6H3,(H2,37,38,39,40,44)/t23-,26-/m1/s1
• InChIKey: QGFOZEGZWKAPAB-ZEQKJWHPSA-N
• XLogP: 7.54
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.40
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-N-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclopentane-1-carboxamide?

The IUPAC name of trans-(1R,3R)-N-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclopentane-1-carboxamide (CID 176589460) is trans-(1R,3R)-N-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclopentane-1-carboxamide.

What is the SMILES notation for trans-(1R,3R)-N-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclopentane-1-carboxamide?

The canonical SMILES for trans-(1R,3R)-N-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclopentane-1-carboxamide is CN1CCN([C@@H]2CC[C@@H](C(=O)Nc3cc(Nc4cc(-c5cc(Cl)ccc5F)nnc4SCCO[Si](C)(C)C(C)(C)C)ccn3)C2)CC1.

What is the InChIKey of trans-(1R,3R)-N-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclopentane-1-carboxamide?

The InChIKey is QGFOZEGZWKAPAB-ZEQKJWHPSA-N. The full InChI is InChI=1S/C34H47ClFN7O2SSi/c1-34(2,3)47(5,6)45-17-18-46-33-30(22-29(40-41-33)27-20-24(35)8-10-28(27)36)38-25-11-12-37-31(21-25)39-32(44)23-7-9-26(19-23)43-15-13-42(4)14-16-43/h8,10-12,20-23,26H,7,9,13-19H2,1-6H3,(H2,37,38,39,40,44)/t23-,26-/m1/s1.

What are the key properties of trans-(1R,3R)-N-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclopentane-1-carboxamide?

trans-(1R,3R)-N-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclopentane-1-carboxamide has a molecular weight of 700.40 g/mol, XLogP of 7.54, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-N-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)cyclopentane-1-carboxamide is sourced from PubChem (CID 176589460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).