N-[5-[(6Z)-2-[5-[2-(2-fluoropent-3-en-2-yl)-4-[2-oxo-2-[(5-pyridin-2-yl-2-pyridinyl)amino]ethyl]phenyl]pyridazin-3-yl]-4,5-dihydroazocin-8-yl]-2-pyridinyl]-2-(4-pyridazin-4-ylphenyl)acetamide

C51H43FN10O2 — CID 90875162

IUPACN-[5-[(6Z)-2-[5-[2-(2-fluoropent-3-en-2-yl)-4-[2-oxo-2-[(5-pyridin-2-yl-2-pyridinyl)amino]ethyl]phenyl]pyridazin-3-yl]-4,5-dihydroazocin-8-yl]-2-pyridinyl]-2-(4-pyridazin-4-ylphenyl)acetamide
SMILESCC=CC(C)(F)c1cc(CC(=O)Nc2ccc(-c3ccccn3)cn2)ccc1-c1cnnc(C2=CCC/C=C\C(c3ccc(NC(=O)Cc4ccc(-c5ccnnc5)cc4)nc3)=N/2)c1
InChIInChI=1S/C51H43FN10O2/c1-3-23-51(2,52)42-26-35(28-50(64)61-47-20-17-38(30-54-47)43-9-7-8-24-53-43)14-19-41(42)40-29-46(62-58-33-40)45-11-6-4-5-10-44(59-45)39-18-21-48(55-31-39)60-49(63)27-34-12-15-36(16-13-34)37-22-25-56-57-32-37/h3,5,7-26,29-33H,4,6,27-28H2,1-2H3,(H,54,61,64)(H,55,60,63)/b10-5-,23-3?,45-11?,59-44+
InChIKeyXWNDVGYKYIKJRX-JWWRKUIMSA-N
MW846.97 g/mol
LogP9.76
Rot. Bonds13

About N-[5-[(6Z)-2-[5-[2-(2-fluoropent-3-en-2-yl)-4-[2-oxo-2-[(5-pyridin-2-yl-2-pyridinyl)amino]ethyl]phenyl]pyridazin-3-yl]-4,5-dihydroazocin-8-yl]-2-pyridinyl]-2-(4-pyridazin-4-ylphenyl)acetamide

N-[5-[(6Z)-2-[5-[2-(2-fluoropent-3-en-2-yl)-4-[2-oxo-2-[(5-pyridin-2-yl-2-pyridinyl)amino]ethyl]phenyl]pyridazin-3-yl]-4,5-dihydroazocin-8-yl]-2-pyridinyl]-2-(4-pyridazin-4-ylphenyl)acetamide (PubChem CID 90875162) has the molecular formula C51H43FN10O2 and a molecular weight of 846.97 g/mol. Its IUPAC name is N-[5-[(6Z)-2-[5-[2-(2-fluoropent-3-en-2-yl)-4-[2-oxo-2-[(5-pyridin-2-yl-2-pyridinyl)amino]ethyl]phenyl]pyridazin-3-yl]-4,5-dihydroazocin-8-yl]-2-pyridinyl]-2-(4-pyridazin-4-ylphenyl)acetamide.

Molecular Properties

Compound NameN-[5-[(6Z)-2-[5-[2-(2-fluoropent-3-en-2-yl)-4-[2-oxo-2-[(5-pyridin-2-yl-2-pyridinyl)amino]ethyl]phenyl]pyridazin-3-yl]-4,5-dihydroazocin-8-yl]-2-pyridinyl]-2-(4-pyridazin-4-ylphenyl)acetamide
PubChem CID90875162
Molecular FormulaC51H43FN10O2
Molecular Weight846.97 g/mol
Exact Mass846.36
IUPAC NameN-[5-[(6Z)-2-[5-[2-(2-fluoropent-3-en-2-yl)-4-[2-oxo-2-[(5-pyridin-2-yl-2-pyridinyl)amino]ethyl]phenyl]pyridazin-3-yl]-4,5-dihydroazocin-8-yl]-2-pyridinyl]-2-(4-pyridazin-4-ylphenyl)acetamide
SMILESCC=CC(C)(F)c1cc(CC(=O)Nc2ccc(-c3ccccn3)cn2)ccc1-c1cnnc(C2=CCC/C=C\C(c3ccc(NC(=O)Cc4ccc(-c5ccnnc5)cc4)nc3)=N/2)c1
InChIInChI=1S/C51H43FN10O2/c1-3-23-51(2,52)42-26-35(28-50(64)61-47-20-17-38(30-54-47)43-9-7-8-24-53-43)14-19-41(42)40-29-46(62-58-33-40)45-11-6-4-5-10-44(59-45)39-18-21-48(55-31-39)60-49(63)27-34-12-15-36(16-13-34)37-22-25-56-57-32-37/h3,5,7-26,29-33H,4,6,27-28H2,1-2H3,(H,54,61,64)(H,55,60,63)/b10-5-,23-3?,45-11?,59-44+
InChIKeyXWNDVGYKYIKJRX-JWWRKUIMSA-N
XLogP9.76
TPSA160.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.97
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[5-[(6Z)-2-[5-[2-(2-fluoropent-3-en-2-yl)-4-[2-oxo-2-[(5-pyridin-2-yl-2-pyridinyl)amino]ethyl]phenyl]pyridazin-3-yl]-4,5-dihydroazocin-8-yl]-2-pyridinyl]-2-(4-pyridazin-4-ylphenyl)acetamide with MolForge

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Related Compounds

2-pyridin-2-yl-N-[6-[(1S,3R)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide
CID 118396918
2-pyridin-2-yl-N-[6-[(1S,3S)-3-[6-[(2-pyridin-2-ylacetyl)amino]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]acetamide
CID 129135364
N-(5-(4-acetylpiperazin-1-yl)pyridin-2-yl)-2-(2-fluoro-5-methyl-4-(2-methylpyridin-4-yl)phenyl)acetamide
CID 46871751
US10251893, Cpd 120
CID 46926658
N-(5-(3-fluorophenyl)pyridin-2-yl)-2-(5-methyl-6-(pyridazin-4-yl)pyridin-3-yl)acetamide
CID 46926893
US10251893, Cpd 210
CID 46927367
US10251893, Cpd 221
CID 46927368
US10251893, Cpd 220
CID 58447719
US10251893, Cpd 81
CID 58447741
US10251893, Cpd 121
CID 58447758
US10251893, Cpd 79
CID 58447787
2-(4-(2-methylpyridin-4-yl)-3-(trifluoromethyl)phenyl)-N-(5-phenylpyridin-2-yl)acetamide
CID 58447817

Frequently Asked Questions

What is the IUPAC name of N-[5-[(6Z)-2-[5-[2-(2-fluoropent-3-en-2-yl)-4-[2-oxo-2-[(5-pyridin-2-yl-2-pyridinyl)amino]ethyl]phenyl]pyridazin-3-yl]-4,5-dihydroazocin-8-yl]-2-pyridinyl]-2-(4-pyridazin-4-ylphenyl)acetamide?
The IUPAC name of N-[5-[(6Z)-2-[5-[2-(2-fluoropent-3-en-2-yl)-4-[2-oxo-2-[(5-pyridin-2-yl-2-pyridinyl)amino]ethyl]phenyl]pyridazin-3-yl]-4,5-dihydroazocin-8-yl]-2-pyridinyl]-2-(4-pyridazin-4-ylphenyl)acetamide (CID 90875162) is N-[5-[(6Z)-2-[5-[2-(2-fluoropent-3-en-2-yl)-4-[2-oxo-2-[(5-pyridin-2-yl-2-pyridinyl)amino]ethyl]phenyl]pyridazin-3-yl]-4,5-dihydroazocin-8-yl]-2-pyridinyl]-2-(4-pyridazin-4-ylphenyl)acetamide.
What is the SMILES notation for N-[5-[(6Z)-2-[5-[2-(2-fluoropent-3-en-2-yl)-4-[2-oxo-2-[(5-pyridin-2-yl-2-pyridinyl)amino]ethyl]phenyl]pyridazin-3-yl]-4,5-dihydroazocin-8-yl]-2-pyridinyl]-2-(4-pyridazin-4-ylphenyl)acetamide?
The canonical SMILES for N-[5-[(6Z)-2-[5-[2-(2-fluoropent-3-en-2-yl)-4-[2-oxo-2-[(5-pyridin-2-yl-2-pyridinyl)amino]ethyl]phenyl]pyridazin-3-yl]-4,5-dihydroazocin-8-yl]-2-pyridinyl]-2-(4-pyridazin-4-ylphenyl)acetamide is CC=CC(C)(F)c1cc(CC(=O)Nc2ccc(-c3ccccn3)cn2)ccc1-c1cnnc(C2=CCC/C=C\C(c3ccc(NC(=O)Cc4ccc(-c5ccnnc5)cc4)nc3)=N/2)c1.
What is the InChIKey of N-[5-[(6Z)-2-[5-[2-(2-fluoropent-3-en-2-yl)-4-[2-oxo-2-[(5-pyridin-2-yl-2-pyridinyl)amino]ethyl]phenyl]pyridazin-3-yl]-4,5-dihydroazocin-8-yl]-2-pyridinyl]-2-(4-pyridazin-4-ylphenyl)acetamide?
The InChIKey is XWNDVGYKYIKJRX-JWWRKUIMSA-N. The full InChI is InChI=1S/C51H43FN10O2/c1-3-23-51(2,52)42-26-35(28-50(64)61-47-20-17-38(30-54-47)43-9-7-8-24-53-43)14-19-41(42)40-29-46(62-58-33-40)45-11-6-4-5-10-44(59-45)39-18-21-48(55-31-39)60-49(63)27-34-12-15-36(16-13-34)37-22-25-56-57-32-37/h3,5,7-26,29-33H,4,6,27-28H2,1-2H3,(H,54,61,64)(H,55,60,63)/b10-5-,23-3?,45-11?,59-44+.
What are the key properties of N-[5-[(6Z)-2-[5-[2-(2-fluoropent-3-en-2-yl)-4-[2-oxo-2-[(5-pyridin-2-yl-2-pyridinyl)amino]ethyl]phenyl]pyridazin-3-yl]-4,5-dihydroazocin-8-yl]-2-pyridinyl]-2-(4-pyridazin-4-ylphenyl)acetamide?
N-[5-[(6Z)-2-[5-[2-(2-fluoropent-3-en-2-yl)-4-[2-oxo-2-[(5-pyridin-2-yl-2-pyridinyl)amino]ethyl]phenyl]pyridazin-3-yl]-4,5-dihydroazocin-8-yl]-2-pyridinyl]-2-(4-pyridazin-4-ylphenyl)acetamide has a molecular weight of 846.97 g/mol, XLogP of 9.76, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(6Z)-2-[5-[2-(2-fluoropent-3-en-2-yl)-4-[2-oxo-2-[(5-pyridin-2-yl-2-pyridinyl)amino]ethyl]phenyl]pyridazin-3-yl]-4,5-dihydroazocin-8-yl]-2-pyridinyl]-2-(4-pyridazin-4-ylphenyl)acetamide is sourced from PubChem (CID 90875162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).