azane;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;bis(1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);methyl 2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide

C93H88F15IN26O12 — CID 158744634

IUPACazane;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;bis(1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);methyl 2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide
SMILESCNC(=O)c1cn(C[C@H](F)CCc2ccc(I)nn2)nn1.CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(-c4cccc(OC(F)(F)F)c4)ccn3)nn2)nn1.CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(-c4cccc(OC(F)(F)F)c4)ccn3)nn2)nn1.COC(=O)Cc1cc(-c2cccc(OC(F)(F)F)c2)ccn1.N.NC(=O)Cc1cc(-c2cccc(OC(F)(F)F)c2)ccn1
InChIInChI=1S/2C26H24F4N8O3.C15H12F3NO3.C14H11F3N2O2.C12H14FIN6O.H3N/c2*1-31-25(40)22-15-38(37-35-22)14-18(27)5-6-19-7-8-23(36-34-19)33-24(39)13-20-11-17(9-10-32-20)16-3-2-4-21(12-16)41-26(28,29)30;1-21-14(20)9-12-7-11(5-6-19-12)10-3-2-4-13(8-10)22-15(16,17)18;15-14(16,17)21-12-3-1-2-9(7-12)10-4-5-19-11(6-10)8-13(18)20;1-15-12(21)10-7-20(19-17-10)6-8(13)2-3-9-4-5-11(14)18-16-9;/h2*2-4,7-12,15,18H,5-6,13-14H2,1H3,(H,31,40)(H,33,36,39);2-8H,9H2,1H3;1-7H,8H2,(H2,18,20);4-5,7-8H,2-3,6H2,1H3,(H,15,21);1H3/t2*18-;;;8-;/m11..1./s1
InChIKeyTYQUWTMAPDBJNX-KZXBDPRPSA-N
MW2173.77 g/mol
LogP14.28
Rot. Bonds36

About azane;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;bis(1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);methyl 2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide

azane;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;bis(1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);methyl 2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide (PubChem CID 158744634) has the molecular formula C93H88F15IN26O12 and a molecular weight of 2173.77 g/mol. Its IUPAC name is azane;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;bis(1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);methyl 2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound Nameazane;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;bis(1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);methyl 2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide
PubChem CID158744634
Molecular FormulaC93H88F15IN26O12
Molecular Weight2173.77 g/mol
Exact Mass2172.59
IUPAC Nameazane;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;bis(1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);methyl 2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide
SMILESCNC(=O)c1cn(C[C@H](F)CCc2ccc(I)nn2)nn1.CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(-c4cccc(OC(F)(F)F)c4)ccn3)nn2)nn1.CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(-c4cccc(OC(F)(F)F)c4)ccn3)nn2)nn1.COC(=O)Cc1cc(-c2cccc(OC(F)(F)F)c2)ccn1.N.NC(=O)Cc1cc(-c2cccc(OC(F)(F)F)c2)ccn1
InChIInChI=1S/2C26H24F4N8O3.C15H12F3NO3.C14H11F3N2O2.C12H14FIN6O.H3N/c2*1-31-25(40)22-15-38(37-35-22)14-18(27)5-6-19-7-8-23(36-34-19)33-24(39)13-20-11-17(9-10-32-20)16-3-2-4-21(12-16)41-26(28,29)30;1-21-14(20)9-12-7-11(5-6-19-12)10-3-2-4-13(8-10)22-15(16,17)18;15-14(16,17)21-12-3-1-2-9(7-12)10-4-5-19-11(6-10)8-13(18)20;1-15-12(21)10-7-20(19-17-10)6-8(13)2-3-9-4-5-11(14)18-16-9;/h2*2-4,7-12,15,18H,5-6,13-14H2,1H3,(H,31,40)(H,33,36,39);2-8H,9H2,1H3;1-7H,8H2,(H2,18,20);4-5,7-8H,2-3,6H2,1H3,(H,15,21);1H3/t2*18-;;;8-;/m11..1./s1
InChIKeyTYQUWTMAPDBJNX-KZXBDPRPSA-N
XLogP14.28
TPSA507.84 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds36
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002173.77
LogP ≤ 514.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze azane;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;bis(1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);methyl 2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide with MolForge

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Related Compounds

US10344025, Example 255
CID 118627264
US10344025, Example 192
CID 118626789
US10344025, Example 169
CID 118640559
US10344025, Example 529
CID 118640647
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 587
CID 118640395
US10344025, Example 588
CID 118640399
US10344025, Example 585
CID 118640403
US10344025, Example 607
CID 118640460
US10344025, Example 257
CID 118640601

Frequently Asked Questions

What is the IUPAC name of azane;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;bis(1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);methyl 2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide?
The IUPAC name of azane;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;bis(1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);methyl 2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide (CID 158744634) is azane;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;bis(1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);methyl 2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide.
What is the SMILES notation for azane;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;bis(1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);methyl 2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide?
The canonical SMILES for azane;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;bis(1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);methyl 2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide is CNC(=O)c1cn(C[C@H](F)CCc2ccc(I)nn2)nn1.CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(-c4cccc(OC(F)(F)F)c4)ccn3)nn2)nn1.CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(-c4cccc(OC(F)(F)F)c4)ccn3)nn2)nn1.COC(=O)Cc1cc(-c2cccc(OC(F)(F)F)c2)ccn1.N.NC(=O)Cc1cc(-c2cccc(OC(F)(F)F)c2)ccn1.
What is the InChIKey of azane;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;bis(1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);methyl 2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide?
The InChIKey is TYQUWTMAPDBJNX-KZXBDPRPSA-N. The full InChI is InChI=1S/2C26H24F4N8O3.C15H12F3NO3.C14H11F3N2O2.C12H14FIN6O.H3N/c2*1-31-25(40)22-15-38(37-35-22)14-18(27)5-6-19-7-8-23(36-34-19)33-24(39)13-20-11-17(9-10-32-20)16-3-2-4-21(12-16)41-26(28,29)30;1-21-14(20)9-12-7-11(5-6-19-12)10-3-2-4-13(8-10)22-15(16,17)18;15-14(16,17)21-12-3-1-2-9(7-12)10-4-5-19-11(6-10)8-13(18)20;1-15-12(21)10-7-20(19-17-10)6-8(13)2-3-9-4-5-11(14)18-16-9;/h2*2-4,7-12,15,18H,5-6,13-14H2,1H3,(H,31,40)(H,33,36,39);2-8H,9H2,1H3;1-7H,8H2,(H2,18,20);4-5,7-8H,2-3,6H2,1H3,(H,15,21);1H3/t2*18-;;;8-;/m11..1./s1.
What are the key properties of azane;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;bis(1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);methyl 2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide?
azane;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;bis(1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);methyl 2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide has a molecular weight of 2173.77 g/mol, XLogP of 14.28, 36 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-[(2R)-2-fluoro-4-(6-iodopyridazin-3-yl)butyl]-N-methyltriazole-4-carboxamide;bis(1-[(2R)-2-fluoro-4-[6-[[2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide);methyl 2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetate;2-[4-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 158744634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).