N-benzyl-1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide

C53H49F8N15O6 — CID 157388462

IUPACN-benzyl-1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
SMILESO=C(Cc1cc(OC(F)(F)F)ccc1F)Nc1ccc(CCCCn2cc(C(=O)NCc3ccccc3)nn2)nn1.O=C(Cc1cc(OC(F)(F)F)ccc1F)Nc1ccc(CCCCn2cc(C(=O)NCc3ccccn3)nn2)nn1
InChIInChI=1S/C27H25F4N7O3.C26H24F4N8O3/c28-22-11-10-21(41-27(29,30)31)14-19(22)15-25(39)33-24-12-9-20(34-36-24)8-4-5-13-38-17-23(35-37-38)26(40)32-16-18-6-2-1-3-7-18;27-21-9-8-20(41-26(28,29)30)13-17(21)14-24(39)33-23-10-7-18(34-36-23)5-2-4-12-38-16-22(35-37-38)25(40)32-15-19-6-1-3-11-31-19/h1-3,6-7,9-12,14,17H,4-5,8,13,15-16H2,(H,32,40)(H,33,36,39);1,3,6-11,13,16H,2,4-5,12,14-15H2,(H,32,40)(H,33,36,39)
InChIKeyBLSGGAUJXPXKGS-UHFFFAOYSA-N
MW1144.06 g/mol
LogP7.87
Rot. Bonds24

About N-benzyl-1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide

N-benzyl-1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide (PubChem CID 157388462) has the molecular formula C53H49F8N15O6 and a molecular weight of 1144.06 g/mol. Its IUPAC name is N-benzyl-1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
PubChem CID157388462
Molecular FormulaC53H49F8N15O6
Molecular Weight1144.06 g/mol
Exact Mass1143.39
IUPAC NameN-benzyl-1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
SMILESO=C(Cc1cc(OC(F)(F)F)ccc1F)Nc1ccc(CCCCn2cc(C(=O)NCc3ccccc3)nn2)nn1.O=C(Cc1cc(OC(F)(F)F)ccc1F)Nc1ccc(CCCCn2cc(C(=O)NCc3ccccn3)nn2)nn1
InChIInChI=1S/C27H25F4N7O3.C26H24F4N8O3/c28-22-11-10-21(41-27(29,30)31)14-19(22)15-25(39)33-24-12-9-20(34-36-24)8-4-5-13-38-17-23(35-37-38)26(40)32-16-18-6-2-1-3-7-18;27-21-9-8-20(41-26(28,29)30)13-17(21)14-24(39)33-23-10-7-18(34-36-23)5-2-4-12-38-16-22(35-37-38)25(40)32-15-19-6-1-3-11-31-19/h1-3,6-7,9-12,14,17H,4-5,8,13,15-16H2,(H,32,40)(H,33,36,39);1,3,6-11,13,16H,2,4-5,12,14-15H2,(H,32,40)(H,33,36,39)
InChIKeyBLSGGAUJXPXKGS-UHFFFAOYSA-N
XLogP7.87
TPSA260.73 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001144.06
LogP ≤ 57.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N-benzyl-1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide with MolForge

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Related Compounds

US10344025, Example 255
CID 118627264
Glutaminase-IN-1
CID 137319720
US10344025, Example 192
CID 118626789
US10344025, Example 157
CID 118640266
US10344025, Example 169
CID 118640559
US10344025, Example 526
CID 118640645
US10344025, Example 529
CID 118640647
US10344025, Example 551
CID 118641004
US10344025, Example 528
CID 118646547
US10344025, Example 527
CID 118646689
US10344025, Example 549
CID 118646694
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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of N-benzyl-1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide (CID 157388462) is N-benzyl-1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide is O=C(Cc1cc(OC(F)(F)F)ccc1F)Nc1ccc(CCCCn2cc(C(=O)NCc3ccccc3)nn2)nn1.O=C(Cc1cc(OC(F)(F)F)ccc1F)Nc1ccc(CCCCn2cc(C(=O)NCc3ccccn3)nn2)nn1.
What is the InChIKey of N-benzyl-1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is BLSGGAUJXPXKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N7O3.C26H24F4N8O3/c28-22-11-10-21(41-27(29,30)31)14-19(22)15-25(39)33-24-12-9-20(34-36-24)8-4-5-13-38-17-23(35-37-38)26(40)32-16-18-6-2-1-3-7-18;27-21-9-8-20(41-26(28,29)30)13-17(21)14-24(39)33-23-10-7-18(34-36-23)5-2-4-12-38-16-22(35-37-38)25(40)32-15-19-6-1-3-11-31-19/h1-3,6-7,9-12,14,17H,4-5,8,13,15-16H2,(H,32,40)(H,33,36,39);1,3,6-11,13,16H,2,4-5,12,14-15H2,(H,32,40)(H,33,36,39).
What are the key properties of N-benzyl-1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
N-benzyl-1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 1144.06 g/mol, XLogP of 7.87, 24 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;1-[4-[6-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 157388462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).