2-[4-[6-[6-[6-[[2-[3-(2-fluoropent-3-en-2-yl)-4-pyridazin-4-ylphenyl]acetyl]amino]-3-pyridinyl]-2-pyridinyl]pyridazin-4-yl]phenyl]-N-(5-pyridazin-3-yl-2-pyridinyl)acetamide

C48H38FN11O2 — CID 90913161

IUPAC2-[4-[6-[6-[6-[[2-[3-(2-fluoropent-3-en-2-yl)-4-pyridazin-4-ylphenyl]acetyl]amino]-3-pyridinyl]-2-pyridinyl]pyridazin-4-yl]phenyl]-N-(5-pyridazin-3-yl-2-pyridinyl)acetamide
SMILESCC=CC(C)(F)c1cc(CC(=O)Nc2ccc(-c3cccc(-c4cc(-c5ccc(CC(=O)Nc6ccc(-c7cccnn7)cn6)cc5)cnn4)n3)cn2)ccc1-c1ccnnc1
InChIInChI=1S/C48H38FN11O2/c1-3-20-48(2,49)39-23-32(11-16-38(39)34-19-22-52-54-29-34)25-47(62)58-44-17-14-35(27-50-44)40-6-4-7-42(56-40)43-26-37(30-55-60-43)33-12-9-31(10-13-33)24-46(61)57-45-18-15-36(28-51-45)41-8-5-21-53-59-41/h3-23,26-30H,24-25H2,1-2H3,(H,50,58,62)(H,51,57,61)
InChIKeyNILCVWNUAJYKII-UHFFFAOYSA-N
MW819.91 g/mol
LogP8.70
Rot. Bonds13

About 2-[4-[6-[6-[6-[[2-[3-(2-fluoropent-3-en-2-yl)-4-pyridazin-4-ylphenyl]acetyl]amino]-3-pyridinyl]-2-pyridinyl]pyridazin-4-yl]phenyl]-N-(5-pyridazin-3-yl-2-pyridinyl)acetamide

2-[4-[6-[6-[6-[[2-[3-(2-fluoropent-3-en-2-yl)-4-pyridazin-4-ylphenyl]acetyl]amino]-3-pyridinyl]-2-pyridinyl]pyridazin-4-yl]phenyl]-N-(5-pyridazin-3-yl-2-pyridinyl)acetamide (PubChem CID 90913161) has the molecular formula C48H38FN11O2 and a molecular weight of 819.91 g/mol. Its IUPAC name is 2-[4-[6-[6-[6-[[2-[3-(2-fluoropent-3-en-2-yl)-4-pyridazin-4-ylphenyl]acetyl]amino]-3-pyridinyl]-2-pyridinyl]pyridazin-4-yl]phenyl]-N-(5-pyridazin-3-yl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[4-[6-[6-[6-[[2-[3-(2-fluoropent-3-en-2-yl)-4-pyridazin-4-ylphenyl]acetyl]amino]-3-pyridinyl]-2-pyridinyl]pyridazin-4-yl]phenyl]-N-(5-pyridazin-3-yl-2-pyridinyl)acetamide
PubChem CID90913161
Molecular FormulaC48H38FN11O2
Molecular Weight819.91 g/mol
Exact Mass819.32
IUPAC Name2-[4-[6-[6-[6-[[2-[3-(2-fluoropent-3-en-2-yl)-4-pyridazin-4-ylphenyl]acetyl]amino]-3-pyridinyl]-2-pyridinyl]pyridazin-4-yl]phenyl]-N-(5-pyridazin-3-yl-2-pyridinyl)acetamide
SMILESCC=CC(C)(F)c1cc(CC(=O)Nc2ccc(-c3cccc(-c4cc(-c5ccc(CC(=O)Nc6ccc(-c7cccnn7)cn6)cc5)cnn4)n3)cn2)ccc1-c1ccnnc1
InChIInChI=1S/C48H38FN11O2/c1-3-20-48(2,49)39-23-32(11-16-38(39)34-19-22-52-54-29-34)25-47(62)58-44-17-14-35(27-50-44)40-6-4-7-42(56-40)43-26-37(30-55-60-43)33-12-9-31(10-13-33)24-46(61)57-45-18-15-36(28-51-45)41-8-5-21-53-59-41/h3-23,26-30H,24-25H2,1-2H3,(H,50,58,62)(H,51,57,61)
InChIKeyNILCVWNUAJYKII-UHFFFAOYSA-N
XLogP8.70
TPSA174.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.91
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[4-[6-[6-[6-[[2-[3-(2-fluoropent-3-en-2-yl)-4-pyridazin-4-ylphenyl]acetyl]amino]-3-pyridinyl]-2-pyridinyl]pyridazin-4-yl]phenyl]-N-(5-pyridazin-3-yl-2-pyridinyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

2'-Fluoro-3-methyl-N-[5-(2-pyrazinyl)-2-pyridinyl][2,4'-bipyridine]-5-acetamide
CID 46927364
3-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyrazin-2-yl-2-pyridinyl)propanamide
CID 122192867
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
N-(5-(4-acetylpiperazin-1-yl)pyridin-2-yl)-2-(4-(2-methylpyridin-4-yl)-3-(trifluoromethyl)phenyl)acetamide
CID 58447713
US10251893, Cpd 220
CID 58447719
US10251893, Cpd 81
CID 58447741

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[6-[6-[[2-[3-(2-fluoropent-3-en-2-yl)-4-pyridazin-4-ylphenyl]acetyl]amino]-3-pyridinyl]-2-pyridinyl]pyridazin-4-yl]phenyl]-N-(5-pyridazin-3-yl-2-pyridinyl)acetamide?
The IUPAC name of 2-[4-[6-[6-[6-[[2-[3-(2-fluoropent-3-en-2-yl)-4-pyridazin-4-ylphenyl]acetyl]amino]-3-pyridinyl]-2-pyridinyl]pyridazin-4-yl]phenyl]-N-(5-pyridazin-3-yl-2-pyridinyl)acetamide (CID 90913161) is 2-[4-[6-[6-[6-[[2-[3-(2-fluoropent-3-en-2-yl)-4-pyridazin-4-ylphenyl]acetyl]amino]-3-pyridinyl]-2-pyridinyl]pyridazin-4-yl]phenyl]-N-(5-pyridazin-3-yl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[4-[6-[6-[6-[[2-[3-(2-fluoropent-3-en-2-yl)-4-pyridazin-4-ylphenyl]acetyl]amino]-3-pyridinyl]-2-pyridinyl]pyridazin-4-yl]phenyl]-N-(5-pyridazin-3-yl-2-pyridinyl)acetamide?
The canonical SMILES for 2-[4-[6-[6-[6-[[2-[3-(2-fluoropent-3-en-2-yl)-4-pyridazin-4-ylphenyl]acetyl]amino]-3-pyridinyl]-2-pyridinyl]pyridazin-4-yl]phenyl]-N-(5-pyridazin-3-yl-2-pyridinyl)acetamide is CC=CC(C)(F)c1cc(CC(=O)Nc2ccc(-c3cccc(-c4cc(-c5ccc(CC(=O)Nc6ccc(-c7cccnn7)cn6)cc5)cnn4)n3)cn2)ccc1-c1ccnnc1.
What is the InChIKey of 2-[4-[6-[6-[6-[[2-[3-(2-fluoropent-3-en-2-yl)-4-pyridazin-4-ylphenyl]acetyl]amino]-3-pyridinyl]-2-pyridinyl]pyridazin-4-yl]phenyl]-N-(5-pyridazin-3-yl-2-pyridinyl)acetamide?
The InChIKey is NILCVWNUAJYKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38FN11O2/c1-3-20-48(2,49)39-23-32(11-16-38(39)34-19-22-52-54-29-34)25-47(62)58-44-17-14-35(27-50-44)40-6-4-7-42(56-40)43-26-37(30-55-60-43)33-12-9-31(10-13-33)24-46(61)57-45-18-15-36(28-51-45)41-8-5-21-53-59-41/h3-23,26-30H,24-25H2,1-2H3,(H,50,58,62)(H,51,57,61).
What are the key properties of 2-[4-[6-[6-[6-[[2-[3-(2-fluoropent-3-en-2-yl)-4-pyridazin-4-ylphenyl]acetyl]amino]-3-pyridinyl]-2-pyridinyl]pyridazin-4-yl]phenyl]-N-(5-pyridazin-3-yl-2-pyridinyl)acetamide?
2-[4-[6-[6-[6-[[2-[3-(2-fluoropent-3-en-2-yl)-4-pyridazin-4-ylphenyl]acetyl]amino]-3-pyridinyl]-2-pyridinyl]pyridazin-4-yl]phenyl]-N-(5-pyridazin-3-yl-2-pyridinyl)acetamide has a molecular weight of 819.91 g/mol, XLogP of 8.70, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[6-[6-[[2-[3-(2-fluoropent-3-en-2-yl)-4-pyridazin-4-ylphenyl]acetyl]amino]-3-pyridinyl]-2-pyridinyl]pyridazin-4-yl]phenyl]-N-(5-pyridazin-3-yl-2-pyridinyl)acetamide is sourced from PubChem (CID 90913161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).