1-[4-[6-[[2-(4-chloro-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[[2-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-methyl-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide

C70H75ClF3N23O8 — CID 158978157

IUPAC1-[4-[6-[[2-(4-chloro-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[[2-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-methyl-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(-c4cccc(OC(F)(F)F)c4)ccn3)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(Cl)ccn3)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(C4=CCOCC4)c3)nn2)nn1
InChIInChI=1S/C26H25F3N8O3.C25H29N7O3.C19H21ClN8O2/c1-30-25(39)22-16-37(36-34-22)12-3-2-6-19-8-9-23(35-33-19)32-24(38)15-20-13-18(10-11-31-20)17-5-4-7-21(14-17)40-26(27,28)29;1-26-25(34)22-17-32(31-29-22)12-3-2-7-21-8-9-23(30-28-21)27-24(33)16-18-5-4-6-20(15-18)19-10-13-35-14-11-19;1-21-19(30)16-12-28(27-25-16)9-3-2-4-14-5-6-17(26-24-14)23-18(29)11-15-10-13(20)7-8-22-15/h4-5,7-11,13-14,16H,2-3,6,12,15H2,1H3,(H,30,39)(H,32,35,38);4-6,8-10,15,17H,2-3,7,11-14,16H2,1H3,(H,26,34)(H,27,30,33);5-8,10,12H,2-4,9,11H2,1H3,(H,21,30)(H,23,26,29)
InChIKeyJOQPLLMDUUJHBL-UHFFFAOYSA-N
MW1458.97 g/mol
LogP7.71
Rot. Bonds30

About 1-[4-[6-[[2-(4-chloro-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[[2-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-methyl-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide

1-[4-[6-[[2-(4-chloro-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[[2-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-methyl-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (PubChem CID 158978157) has the molecular formula C70H75ClF3N23O8 and a molecular weight of 1458.97 g/mol. Its IUPAC name is 1-[4-[6-[[2-(4-chloro-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[[2-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-methyl-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[6-[[2-(4-chloro-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[[2-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-methyl-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
PubChem CID158978157
Molecular FormulaC70H75ClF3N23O8
Molecular Weight1458.97 g/mol
Exact Mass1457.58
IUPAC Name1-[4-[6-[[2-(4-chloro-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[[2-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-methyl-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(-c4cccc(OC(F)(F)F)c4)ccn3)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(Cl)ccn3)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(C4=CCOCC4)c3)nn2)nn1
InChIInChI=1S/C26H25F3N8O3.C25H29N7O3.C19H21ClN8O2/c1-30-25(39)22-16-37(36-34-22)12-3-2-6-19-8-9-23(35-33-19)32-24(38)15-20-13-18(10-11-31-20)17-5-4-7-21(14-17)40-26(27,28)29;1-26-25(34)22-17-32(31-29-22)12-3-2-7-21-8-9-23(30-28-21)27-24(33)16-18-5-4-6-20(15-18)19-10-13-35-14-11-19;1-21-19(30)16-12-28(27-25-16)9-3-2-4-14-5-6-17(26-24-14)23-18(29)11-15-10-13(20)7-8-22-15/h4-5,7-11,13-14,16H,2-3,6,12,15H2,1H3,(H,30,39)(H,32,35,38);4-6,8-10,15,17H,2-3,7,11-14,16H2,1H3,(H,26,34)(H,27,30,33);5-8,10,12H,2-4,9,11H2,1H3,(H,21,30)(H,23,26,29)
InChIKeyJOQPLLMDUUJHBL-UHFFFAOYSA-N
XLogP7.71
TPSA388.31 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds30
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001458.97
LogP ≤ 57.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 1-[4-[6-[[2-(4-chloro-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[[2-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-methyl-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide with MolForge

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Related Compounds

US10344025, Example 255
CID 118627264
US10344025, Example 192
CID 118626789
1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;hydrochloride
CID 162675257
US10344025, Example 242
CID 118626797
US10344025, Example 188
CID 118627341
US10344025, Example 607
CID 118640460
US10344025, Example 257
CID 118640601
US10344025, Example 246
CID 118646625
N-methyl-N-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-2H-triazole-4-carboxamide
CID 132073006
N-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]pentyl]-2H-triazole-4-carboxamide
CID 132073007
1-[2-fluoro-4-[6-[[2-[4-[3-[3-[4-[2-[[6-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]pyridazin-3-yl]amino]-2-oxoethyl]-3-oxopiperazin-1-yl]-5-(trifluoromethoxy)phenyl]-5-(trifluoromethoxy)phenyl]pyridin-2-yl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 132093820
1-[(2R)-4-[6-[[2-[4-[2-[[[1-[4-[6-[[2-[4-(difluoromethoxy)pyridin-2-yl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]triazole-4-carbonyl]amino]methyl]cyclopropyl]pyridin-2-yl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
CID 138574670

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[2-(4-chloro-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[[2-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-methyl-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[6-[[2-(4-chloro-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[[2-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-methyl-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (CID 158978157) is 1-[4-[6-[[2-(4-chloro-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[[2-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-methyl-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[6-[[2-(4-chloro-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[[2-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-methyl-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-[6-[[2-(4-chloro-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[[2-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-methyl-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(-c4cccc(OC(F)(F)F)c4)ccn3)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(Cl)ccn3)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(C4=CCOCC4)c3)nn2)nn1.
What is the InChIKey of 1-[4-[6-[[2-(4-chloro-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[[2-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-methyl-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The InChIKey is JOQPLLMDUUJHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O3.C25H29N7O3.C19H21ClN8O2/c1-30-25(39)22-16-37(36-34-22)12-3-2-6-19-8-9-23(35-33-19)32-24(38)15-20-13-18(10-11-31-20)17-5-4-7-21(14-17)40-26(27,28)29;1-26-25(34)22-17-32(31-29-22)12-3-2-7-21-8-9-23(30-28-21)27-24(33)16-18-5-4-6-20(15-18)19-10-13-35-14-11-19;1-21-19(30)16-12-28(27-25-16)9-3-2-4-14-5-6-17(26-24-14)23-18(29)11-15-10-13(20)7-8-22-15/h4-5,7-11,13-14,16H,2-3,6,12,15H2,1H3,(H,30,39)(H,32,35,38);4-6,8-10,15,17H,2-3,7,11-14,16H2,1H3,(H,26,34)(H,27,30,33);5-8,10,12H,2-4,9,11H2,1H3,(H,21,30)(H,23,26,29).
What are the key properties of 1-[4-[6-[[2-(4-chloro-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[[2-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-methyl-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
1-[4-[6-[[2-(4-chloro-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[[2-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-methyl-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide has a molecular weight of 1458.97 g/mol, XLogP of 7.71, 30 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[2-(4-chloro-2-pyridinyl)acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;1-[4-[6-[[2-[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide;N-methyl-1-[4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 158978157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).