3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide

C29H24F3N9O2 — CID 90222254

IUPAC3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide
SMILESCc1ccc(C(=O)Nc2cc(-n3ccnc3CN(C)C)cc(C(F)(F)F)c2)cc1C#Cc1nnc2cc(C(N)=O)cnn12
InChIInChI=1S/C29H24F3N9O2/c1-17-4-5-19(10-18(17)6-7-24-37-38-25-11-20(27(33)42)15-35-41(24)25)28(43)36-22-12-21(29(30,31)32)13-23(14-22)40-9-8-34-26(40)16-39(2)3/h4-5,8-15H,16H2,1-3H3,(H2,33,42)(H,36,43)
InChIKeyRRQVMXHWMYKGQV-UHFFFAOYSA-N
MW587.57 g/mol
LogP3.45
Rot. Bonds6

About 3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide

3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide (PubChem CID 90222254) has the molecular formula C29H24F3N9O2 and a molecular weight of 587.57 g/mol. Its IUPAC name is 3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide.

Molecular Properties

Compound Name3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide
PubChem CID90222254
Molecular FormulaC29H24F3N9O2
Molecular Weight587.57 g/mol
Exact Mass587.20
IUPAC Name3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide
SMILESCc1ccc(C(=O)Nc2cc(-n3ccnc3CN(C)C)cc(C(F)(F)F)c2)cc1C#Cc1nnc2cc(C(N)=O)cnn12
InChIInChI=1S/C29H24F3N9O2/c1-17-4-5-19(10-18(17)6-7-24-37-38-25-11-20(27(33)42)15-35-41(24)25)28(43)36-22-12-21(29(30,31)32)13-23(14-22)40-9-8-34-26(40)16-39(2)3/h4-5,8-15H,16H2,1-3H3,(H2,33,42)(H,36,43)
InChIKeyRRQVMXHWMYKGQV-UHFFFAOYSA-N
XLogP3.45
TPSA136.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.57
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide?
The IUPAC name of 3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide (CID 90222254) is 3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide.
What is the SMILES notation for 3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide?
The canonical SMILES for 3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide is Cc1ccc(C(=O)Nc2cc(-n3ccnc3CN(C)C)cc(C(F)(F)F)c2)cc1C#Cc1nnc2cc(C(N)=O)cnn12.
What is the InChIKey of 3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide?
The InChIKey is RRQVMXHWMYKGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N9O2/c1-17-4-5-19(10-18(17)6-7-24-37-38-25-11-20(27(33)42)15-35-41(24)25)28(43)36-22-12-21(29(30,31)32)13-23(14-22)40-9-8-34-26(40)16-39(2)3/h4-5,8-15H,16H2,1-3H3,(H2,33,42)(H,36,43).
What are the key properties of 3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide?
3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide has a molecular weight of 587.57 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[[3-[2-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]ethynyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxamide is sourced from PubChem (CID 90222254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).