methyl 8-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)anilino]-8-oxooctanoate

C34H38F3N5O4 — CID 67983334

IUPACmethyl 8-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)anilino]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)Nc1ccc(-c2ccc3nc(-c4ccc(C)c(NC(=O)C(C)(C)C)c4)cn3n2)c(C(F)(F)F)c1
InChIInChI=1S/C34H38F3N5O4/c1-21-12-13-22(18-27(21)40-32(45)33(2,3)4)28-20-42-29(39-28)17-16-26(41-42)24-15-14-23(19-25(24)34(35,36)37)38-30(43)10-8-6-7-9-11-31(44)46-5/h12-20H,6-11H2,1-5H3,(H,38,43)(H,40,45)
InChIKeyWHRBLFDDBOBBNW-UHFFFAOYSA-N
MW637.70 g/mol
LogP7.83
Rot. Bonds11

About methyl 8-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)anilino]-8-oxooctanoate

methyl 8-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)anilino]-8-oxooctanoate (PubChem CID 67983334) has the molecular formula C34H38F3N5O4 and a molecular weight of 637.70 g/mol. Its IUPAC name is methyl 8-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)anilino]-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)anilino]-8-oxooctanoate
PubChem CID67983334
Molecular FormulaC34H38F3N5O4
Molecular Weight637.70 g/mol
Exact Mass637.29
IUPAC Namemethyl 8-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)anilino]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)Nc1ccc(-c2ccc3nc(-c4ccc(C)c(NC(=O)C(C)(C)C)c4)cn3n2)c(C(F)(F)F)c1
InChIInChI=1S/C34H38F3N5O4/c1-21-12-13-22(18-27(21)40-32(45)33(2,3)4)28-20-42-29(39-28)17-16-26(41-42)24-15-14-23(19-25(24)34(35,36)37)38-30(43)10-8-6-7-9-11-31(44)46-5/h12-20H,6-11H2,1-5H3,(H,38,43)(H,40,45)
InChIKeyWHRBLFDDBOBBNW-UHFFFAOYSA-N
XLogP7.83
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.70
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 methyl 8-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)anilino]-8-oxooctanoate?
The IUPAC name of methyl 8-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)anilino]-8-oxooctanoate (CID 67983334) is methyl 8-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)anilino]-8-oxooctanoate.
What is the SMILES notation for methyl 8-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)anilino]-8-oxooctanoate?
The canonical SMILES for methyl 8-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)anilino]-8-oxooctanoate is COC(=O)CCCCCCC(=O)Nc1ccc(-c2ccc3nc(-c4ccc(C)c(NC(=O)C(C)(C)C)c4)cn3n2)c(C(F)(F)F)c1.
What is the InChIKey of methyl 8-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)anilino]-8-oxooctanoate?
The InChIKey is WHRBLFDDBOBBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F3N5O4/c1-21-12-13-22(18-27(21)40-32(45)33(2,3)4)28-20-42-29(39-28)17-16-26(41-42)24-15-14-23(19-25(24)34(35,36)37)38-30(43)10-8-6-7-9-11-31(44)46-5/h12-20H,6-11H2,1-5H3,(H,38,43)(H,40,45).
What are the key properties of methyl 8-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)anilino]-8-oxooctanoate?
methyl 8-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)anilino]-8-oxooctanoate has a molecular weight of 637.70 g/mol, XLogP of 7.83, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[4-[2-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)anilino]-8-oxooctanoate is sourced from PubChem (CID 67983334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).