3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-[2-[3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-formylanilino]ethyl]benzamide

C44H44F2N8O2 — CID 118498113

IUPAC3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-[2-[3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-formylanilino]ethyl]benzamide
SMILESCC(C)(CNc1ccc(-c2cccc(C(=O)NCCN(C=O)c3cccc(-c4ccc(NCC(C)(C)c5ccc(F)cc5)nn4)c3)c2)nn1)c1ccc(F)cc1
InChIInChI=1S/C44H44F2N8O2/c1-43(2,33-11-15-35(45)16-12-33)27-48-40-21-19-38(50-52-40)30-7-5-9-32(25-30)42(56)47-23-24-54(29-55)37-10-6-8-31(26-37)39-20-22-41(53-51-39)49-28-44(3,4)34-13-17-36(46)18-14-34/h5-22,25-26,29H,23-24,27-28H2,1-4H3,(H,47,56)(H,48,52)(H,49,53)
InChIKeyJTBKIBVUMQXXOM-UHFFFAOYSA-N
MW754.89 g/mol
LogP8.05
Rot. Bonds16

About 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-[2-[3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-formylanilino]ethyl]benzamide

3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-[2-[3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-formylanilino]ethyl]benzamide (PubChem CID 118498113) has the molecular formula C44H44F2N8O2 and a molecular weight of 754.89 g/mol. Its IUPAC name is 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-[2-[3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-formylanilino]ethyl]benzamide.

Molecular Properties

Compound Name3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-[2-[3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-formylanilino]ethyl]benzamide
PubChem CID118498113
Molecular FormulaC44H44F2N8O2
Molecular Weight754.89 g/mol
Exact Mass754.36
IUPAC Name3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-[2-[3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-formylanilino]ethyl]benzamide
SMILESCC(C)(CNc1ccc(-c2cccc(C(=O)NCCN(C=O)c3cccc(-c4ccc(NCC(C)(C)c5ccc(F)cc5)nn4)c3)c2)nn1)c1ccc(F)cc1
InChIInChI=1S/C44H44F2N8O2/c1-43(2,33-11-15-35(45)16-12-33)27-48-40-21-19-38(50-52-40)30-7-5-9-32(25-30)42(56)47-23-24-54(29-55)37-10-6-8-31(26-37)39-20-22-41(53-51-39)49-28-44(3,4)34-13-17-36(46)18-14-34/h5-22,25-26,29H,23-24,27-28H2,1-4H3,(H,47,56)(H,48,52)(H,49,53)
InChIKeyJTBKIBVUMQXXOM-UHFFFAOYSA-N
XLogP8.05
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.89
LogP ≤ 58.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)pyridazin-3-amine
CID 140812284
3-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-N-(2-hydroxyethyl)benzamide
CID 139323789
2-fluoro-5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]benzonitrile
CID 67452272
3-[6-[2-(4-fluorophenyl)propylamino]pyridazin-3-yl]-N-methylbenzamide
CID 139323711
5-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-3H-1-benzofuran-2-one
CID 147353801
3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]-4-methylpyridazin-3-yl]benzamide;N-[2-(4-fluorophenyl)-2-methylpropyl]-6-(3-isocyanophenyl)-5-methylpyridazin-3-amine
CID 160815357
3-[6-(benzylamino)pyridazin-3-yl]-N-(2-methoxyethyl)benzamide
CID 50815961
N-[3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]phenyl]-N-(2-hydroxy-2-methylpropyl)formamide
CID 89420539
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[6-(ethylamino)pyridazin-3-yl]benzamide
CID 122571839
3-[[6-(3-fluorophenyl)pyridazin-3-yl]amino]-N-(2-phenylethyl)benzamide
CID 46322463
N-[3-(diethylamino)propyl]-3-[(6-phenylpyridazin-3-yl)amino]benzamide
CID 50778604
N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[6-(ethylamino)pyridazin-3-yl]benzamide
CID 125447810

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-[2-[3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-formylanilino]ethyl]benzamide?
The IUPAC name of 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-[2-[3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-formylanilino]ethyl]benzamide (CID 118498113) is 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-[2-[3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-formylanilino]ethyl]benzamide.
What is the SMILES notation for 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-[2-[3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-formylanilino]ethyl]benzamide?
The canonical SMILES for 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-[2-[3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-formylanilino]ethyl]benzamide is CC(C)(CNc1ccc(-c2cccc(C(=O)NCCN(C=O)c3cccc(-c4ccc(NCC(C)(C)c5ccc(F)cc5)nn4)c3)c2)nn1)c1ccc(F)cc1.
What is the InChIKey of 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-[2-[3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-formylanilino]ethyl]benzamide?
The InChIKey is JTBKIBVUMQXXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44F2N8O2/c1-43(2,33-11-15-35(45)16-12-33)27-48-40-21-19-38(50-52-40)30-7-5-9-32(25-30)42(56)47-23-24-54(29-55)37-10-6-8-31(26-37)39-20-22-41(53-51-39)49-28-44(3,4)34-13-17-36(46)18-14-34/h5-22,25-26,29H,23-24,27-28H2,1-4H3,(H,47,56)(H,48,52)(H,49,53).
What are the key properties of 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-[2-[3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-formylanilino]ethyl]benzamide?
3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-[2-[3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-formylanilino]ethyl]benzamide has a molecular weight of 754.89 g/mol, XLogP of 8.05, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-[2-[3-[6-[[2-(4-fluorophenyl)-2-methylpropyl]amino]pyridazin-3-yl]-N-formylanilino]ethyl]benzamide is sourced from PubChem (CID 118498113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).