N-methyl-1-[4-[6-[[(2S)-2-[4-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]propanoyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide

C27H27F3N8O3 — CID 131999309

IUPACN-methyl-1-[4-[6-[[(2S)-2-[4-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]propanoyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCc2ccc(NC(=O)[C@@H](C)c3cc(-c4ccccc4OC(F)(F)F)ccn3)nn2)nn1
InChIInChI=1S/C27H27F3N8O3/c1-17(21-15-18(12-13-32-21)20-8-3-4-9-23(20)41-27(28,29)30)25(39)33-24-11-10-19(34-36-24)7-5-6-14-38-16-22(35-37-38)26(40)31-2/h3-4,8-13,15-17H,5-7,14H2,1-2H3,(H,31,40)(H,33,36,39)/t17-/m0/s1
InChIKeyDYFASLFWRJVOAO-KRWDZBQOSA-N
MW568.56 g/mol
LogP4.15
Rot. Bonds11

About N-methyl-1-[4-[6-[[(2S)-2-[4-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]propanoyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide

N-methyl-1-[4-[6-[[(2S)-2-[4-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]propanoyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (PubChem CID 131999309) has the molecular formula C27H27F3N8O3 and a molecular weight of 568.56 g/mol. Its IUPAC name is N-methyl-1-[4-[6-[[(2S)-2-[4-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]propanoyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[4-[6-[[(2S)-2-[4-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]propanoyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
PubChem CID131999309
Molecular FormulaC27H27F3N8O3
Molecular Weight568.56 g/mol
Exact Mass568.22
IUPAC NameN-methyl-1-[4-[6-[[(2S)-2-[4-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]propanoyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide
SMILESCNC(=O)c1cn(CCCCc2ccc(NC(=O)[C@@H](C)c3cc(-c4ccccc4OC(F)(F)F)ccn3)nn2)nn1
InChIInChI=1S/C27H27F3N8O3/c1-17(21-15-18(12-13-32-21)20-8-3-4-9-23(20)41-27(28,29)30)25(39)33-24-11-10-19(34-36-24)7-5-6-14-38-16-22(35-37-38)26(40)31-2/h3-4,8-13,15-17H,5-7,14H2,1-2H3,(H,31,40)(H,33,36,39)/t17-/m0/s1
InChIKeyDYFASLFWRJVOAO-KRWDZBQOSA-N
XLogP4.15
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.56
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[[(2S)-2-[4-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]propanoyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-methyl-1-[4-[6-[[(2S)-2-[4-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]propanoyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide (CID 131999309) is N-methyl-1-[4-[6-[[(2S)-2-[4-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]propanoyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-methyl-1-[4-[6-[[(2S)-2-[4-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]propanoyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-methyl-1-[4-[6-[[(2S)-2-[4-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]propanoyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is CNC(=O)c1cn(CCCCc2ccc(NC(=O)[C@@H](C)c3cc(-c4ccccc4OC(F)(F)F)ccn3)nn2)nn1.
What is the InChIKey of N-methyl-1-[4-[6-[[(2S)-2-[4-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]propanoyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
The InChIKey is DYFASLFWRJVOAO-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H27F3N8O3/c1-17(21-15-18(12-13-32-21)20-8-3-4-9-23(20)41-27(28,29)30)25(39)33-24-11-10-19(34-36-24)7-5-6-14-38-16-22(35-37-38)26(40)31-2/h3-4,8-13,15-17H,5-7,14H2,1-2H3,(H,31,40)(H,33,36,39)/t17-/m0/s1.
What are the key properties of N-methyl-1-[4-[6-[[(2S)-2-[4-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]propanoyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide?
N-methyl-1-[4-[6-[[(2S)-2-[4-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]propanoyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide has a molecular weight of 568.56 g/mol, XLogP of 4.15, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-[6-[[(2S)-2-[4-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]propanoyl]amino]pyridazin-3-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 131999309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).