N-methyl-1-[4-[6-[[2-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid

C28H26F6N8O5 — CID 118627340

IUPACN-methyl-1-[4-[6-[[2-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cncc(-c4cccc(OC(F)(F)F)c4)c3)nn2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H25F3N8O3.C2HF3O2/c1-30-25(39)22-16-37(36-34-22)10-3-2-6-20-8-9-23(35-33-20)32-24(38)12-17-11-19(15-31-14-17)18-5-4-7-21(13-18)40-26(27,28)29;3-2(4,5)1(6)7/h4-5,7-9,11,13-16H,2-3,6,10,12H2,1H3,(H,30,39)(H,32,35,38);(H,6,7)
InChIKeyXQVACUHJPRWZAB-UHFFFAOYSA-N
MW668.56 g/mol
LogP4.23
Rot. Bonds11

About N-methyl-1-[4-[6-[[2-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-methyl-1-[4-[6-[[2-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118627340) has the molecular formula C28H26F6N8O5 and a molecular weight of 668.56 g/mol. Its IUPAC name is N-methyl-1-[4-[6-[[2-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-1-[4-[6-[[2-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118627340
Molecular FormulaC28H26F6N8O5
Molecular Weight668.56 g/mol
Exact Mass668.19
IUPAC NameN-methyl-1-[4-[6-[[2-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cncc(-c4cccc(OC(F)(F)F)c4)c3)nn2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H25F3N8O3.C2HF3O2/c1-30-25(39)22-16-37(36-34-22)10-3-2-6-20-8-9-23(35-33-20)32-24(38)12-17-11-19(15-31-14-17)18-5-4-7-21(13-18)40-26(27,28)29;3-2(4,5)1(6)7/h4-5,7-9,11,13-16H,2-3,6,10,12H2,1H3,(H,30,39)(H,32,35,38);(H,6,7)
InChIKeyXQVACUHJPRWZAB-UHFFFAOYSA-N
XLogP4.23
TPSA174.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.56
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-[6-[[2-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-1-[4-[6-[[2-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 118627340) is N-methyl-1-[4-[6-[[2-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-1-[4-[6-[[2-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-1-[4-[6-[[2-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cncc(-c4cccc(OC(F)(F)F)c4)c3)nn2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-1-[4-[6-[[2-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XQVACUHJPRWZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O3.C2HF3O2/c1-30-25(39)22-16-37(36-34-22)10-3-2-6-20-8-9-23(35-33-20)32-24(38)12-17-11-19(15-31-14-17)18-5-4-7-21(13-18)40-26(27,28)29;3-2(4,5)1(6)7/h4-5,7-9,11,13-16H,2-3,6,10,12H2,1H3,(H,30,39)(H,32,35,38);(H,6,7).
What are the key properties of N-methyl-1-[4-[6-[[2-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-methyl-1-[4-[6-[[2-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 668.56 g/mol, XLogP of 4.23, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-[6-[[2-[5-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]acetyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118627340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).