1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;1-[4-(6-bromopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetamide;bis(1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide)

C81H96BrF6N31O10 — CID 161016593

IUPAC1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;1-[4-(6-bromopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetamide;bis(1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide)
SMILESCNC(=O)c1cn(CCCCc2ccc(Br)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(N)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)ccn3)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)ccn3)nn2)nn1.NC(=O)Cc1cc(OC2CC(F)(F)C2)ccn1
InChIInChI=1S/2C23H26F2N8O3.C12H15BrN6O.C12H17N7O.C11H12F2N2O2/c2*1-26-22(35)19-14-33(32-30-19)9-3-2-4-15-5-6-20(31-29-15)28-21(34)11-16-10-17(7-8-27-16)36-18-12-23(24,25)13-18;2*1-14-12(20)10-8-19(18-16-10)7-3-2-4-9-5-6-11(13)17-15-9;12-11(13)5-9(6-11)17-8-1-2-15-7(3-8)4-10(14)16/h2*5-8,10,14,18H,2-4,9,11-13H2,1H3,(H,26,35)(H,28,31,34);5-6,8H,2-4,7H2,1H3,(H,14,20);5-6,8H,2-4,7H2,1H3,(H2,13,17)(H,14,20);1-3,9H,4-6H2,(H2,14,16)
InChIKeyTXUOLIYXLOVIDC-UHFFFAOYSA-N
MW1857.76 g/mol
LogP6.94
Rot. Bonds38

About 1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;1-[4-(6-bromopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetamide;bis(1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide)

1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;1-[4-(6-bromopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetamide;bis(1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide) (PubChem CID 161016593) has the molecular formula C81H96BrF6N31O10 and a molecular weight of 1857.76 g/mol. Its IUPAC name is 1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;1-[4-(6-bromopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetamide;bis(1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide).

Molecular Properties

Compound Name1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;1-[4-(6-bromopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetamide;bis(1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide)
PubChem CID161016593
Molecular FormulaC81H96BrF6N31O10
Molecular Weight1857.76 g/mol
Exact Mass1855.70
IUPAC Name1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;1-[4-(6-bromopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetamide;bis(1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide)
SMILESCNC(=O)c1cn(CCCCc2ccc(Br)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(N)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)ccn3)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)ccn3)nn2)nn1.NC(=O)Cc1cc(OC2CC(F)(F)C2)ccn1
InChIInChI=1S/2C23H26F2N8O3.C12H15BrN6O.C12H17N7O.C11H12F2N2O2/c2*1-26-22(35)19-14-33(32-30-19)9-3-2-4-15-5-6-20(31-29-15)28-21(34)11-16-10-17(7-8-27-16)36-18-12-23(24,25)13-18;2*1-14-12(20)10-8-19(18-16-10)7-3-2-4-9-5-6-11(13)17-15-9;12-11(13)5-9(6-11)17-8-1-2-15-7(3-8)4-10(14)16/h2*5-8,10,14,18H,2-4,9,11-13H2,1H3,(H,26,35)(H,28,31,34);5-6,8H,2-4,7H2,1H3,(H,14,20);5-6,8H,2-4,7H2,1H3,(H2,13,17)(H,14,20);1-3,9H,4-6H2,(H2,14,16)
InChIKeyTXUOLIYXLOVIDC-UHFFFAOYSA-N
XLogP6.94
TPSA536.03 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds38
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001857.76
LogP ≤ 56.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze 1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;1-[4-(6-bromopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetamide;bis(1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide) with MolForge

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Related Compounds

1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methylpyridin-2-yl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
CID 118627280
US10344025, Example 261
CID 118626792
US10344025, Example 272
CID 118626799
US10344025, Example 252
CID 118626785
US10344025, Example 269
CID 118627224
US10344025, Example 266
CID 118640976
1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride
CID 162659151
1-[2-fluoro-4-[6-[[2-[4-[3-(2,2,2-trifluoroethoxy)cyclobutyl]oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 118627226
1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methylpyridin-2-yl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
CID 118627282
1-[(2S)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methylpyridin-2-yl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide
CID 129244147
1-[(2R)-4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methylpyridin-2-yl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride
CID 129244388
1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-2-fluorobutyl]-N-methyltriazole-4-carboxamide;hydrochloride
CID 129244389

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;1-[4-(6-bromopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetamide;bis(1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide)?
The IUPAC name of 1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;1-[4-(6-bromopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetamide;bis(1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide) (CID 161016593) is 1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;1-[4-(6-bromopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetamide;bis(1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide).
What is the SMILES notation for 1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;1-[4-(6-bromopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetamide;bis(1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide)?
The canonical SMILES for 1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;1-[4-(6-bromopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetamide;bis(1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide) is CNC(=O)c1cn(CCCCc2ccc(Br)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(N)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)ccn3)nn2)nn1.CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)ccn3)nn2)nn1.NC(=O)Cc1cc(OC2CC(F)(F)C2)ccn1.
What is the InChIKey of 1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;1-[4-(6-bromopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetamide;bis(1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide)?
The InChIKey is TXUOLIYXLOVIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H26F2N8O3.C12H15BrN6O.C12H17N7O.C11H12F2N2O2/c2*1-26-22(35)19-14-33(32-30-19)9-3-2-4-15-5-6-20(31-29-15)28-21(34)11-16-10-17(7-8-27-16)36-18-12-23(24,25)13-18;2*1-14-12(20)10-8-19(18-16-10)7-3-2-4-9-5-6-11(13)17-15-9;12-11(13)5-9(6-11)17-8-1-2-15-7(3-8)4-10(14)16/h2*5-8,10,14,18H,2-4,9,11-13H2,1H3,(H,26,35)(H,28,31,34);5-6,8H,2-4,7H2,1H3,(H,14,20);5-6,8H,2-4,7H2,1H3,(H2,13,17)(H,14,20);1-3,9H,4-6H2,(H2,14,16).
What are the key properties of 1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;1-[4-(6-bromopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetamide;bis(1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide)?
1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;1-[4-(6-bromopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetamide;bis(1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide) has a molecular weight of 1857.76 g/mol, XLogP of 6.94, 38 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-aminopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;1-[4-(6-bromopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetamide;bis(1-[4-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide) is sourced from PubChem (CID 161016593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).