N-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide

C31H41ClFN7O2SSi — CID 171781471

IUPACN-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide
SMILESCN1C[C@@H]2C[C@H]1CN2CC(=O)Nc1cc(Nc2cc(-c3cc(Cl)ccc3F)nnc2SCCO[Si](C)(C)C(C)(C)C)ccn1
InChIInChI=1S/C31H41ClFN7O2SSi/c1-31(2,3)44(5,6)42-11-12-43-30-27(16-26(37-38-30)24-13-20(32)7-8-25(24)33)35-21-9-10-34-28(14-21)36-29(41)19-40-18-22-15-23(40)17-39(22)4/h7-10,13-14,16,22-23H,11-12,15,17-19H2,1-6H3,(H2,34,35,36,37,41)/t22-,23-/m0/s1
InChIKeyNRMSZZUOEKKCJU-GOTSBHOMSA-N
MW658.32 g/mol
LogP6.52
Rot. Bonds11

About N-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide

N-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide (PubChem CID 171781471) has the molecular formula C31H41ClFN7O2SSi and a molecular weight of 658.32 g/mol. Its IUPAC name is N-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide
PubChem CID171781471
Molecular FormulaC31H41ClFN7O2SSi
Molecular Weight658.32 g/mol
Exact Mass657.25
IUPAC NameN-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide
SMILESCN1C[C@@H]2C[C@H]1CN2CC(=O)Nc1cc(Nc2cc(-c3cc(Cl)ccc3F)nnc2SCCO[Si](C)(C)C(C)(C)C)ccn1
InChIInChI=1S/C31H41ClFN7O2SSi/c1-31(2,3)44(5,6)42-11-12-43-30-27(16-26(37-38-30)24-13-20(32)7-8-25(24)33)35-21-9-10-34-28(14-21)36-29(41)19-40-18-22-15-23(40)17-39(22)4/h7-10,13-14,16,22-23H,11-12,15,17-19H2,1-6H3,(H2,34,35,36,37,41)/t22-,23-/m0/s1
InChIKeyNRMSZZUOEKKCJU-GOTSBHOMSA-N
XLogP6.52
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.32
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide?
The IUPAC name of N-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide (CID 171781471) is N-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide.
What is the SMILES notation for N-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide?
The canonical SMILES for N-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide is CN1C[C@@H]2C[C@H]1CN2CC(=O)Nc1cc(Nc2cc(-c3cc(Cl)ccc3F)nnc2SCCO[Si](C)(C)C(C)(C)C)ccn1.
What is the InChIKey of N-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide?
The InChIKey is NRMSZZUOEKKCJU-GOTSBHOMSA-N. The full InChI is InChI=1S/C31H41ClFN7O2SSi/c1-31(2,3)44(5,6)42-11-12-43-30-27(16-26(37-38-30)24-13-20(32)7-8-25(24)33)35-21-9-10-34-28(14-21)36-29(41)19-40-18-22-15-23(40)17-39(22)4/h7-10,13-14,16,22-23H,11-12,15,17-19H2,1-6H3,(H2,34,35,36,37,41)/t22-,23-/m0/s1.
What are the key properties of N-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide?
N-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide has a molecular weight of 658.32 g/mol, XLogP of 6.52, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfanyl]-6-(5-chloro-2-fluorophenyl)pyridazin-4-yl]amino]-2-pyridinyl]-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide is sourced from PubChem (CID 171781471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).