methyl N-[3-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate

C24H23F3N6O4 — CID 25118732

IUPACmethyl N-[3-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate
SMILESCOC(=O)NCCCOc1ccc(-c2ccc3ncc(-c4cnc(N)c(C(F)(F)F)c4)n3n2)cc1OC
InChIInChI=1S/C24H23F3N6O4/c1-35-20-11-14(4-6-19(20)37-9-3-8-29-23(34)36-2)17-5-7-21-30-13-18(33(21)32-17)15-10-16(24(25,26)27)22(28)31-12-15/h4-7,10-13H,3,8-9H2,1-2H3,(H2,28,31)(H,29,34)
InChIKeyIMIMRDHIRJJUPQ-UHFFFAOYSA-N
MW516.48 g/mol
LogP4.19
Rot. Bonds8

About methyl N-[3-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate

methyl N-[3-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate (PubChem CID 25118732) has the molecular formula C24H23F3N6O4 and a molecular weight of 516.48 g/mol. Its IUPAC name is methyl N-[3-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate
PubChem CID25118732
Molecular FormulaC24H23F3N6O4
Molecular Weight516.48 g/mol
Exact Mass516.17
IUPAC Namemethyl N-[3-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate
SMILESCOC(=O)NCCCOc1ccc(-c2ccc3ncc(-c4cnc(N)c(C(F)(F)F)c4)n3n2)cc1OC
InChIInChI=1S/C24H23F3N6O4/c1-35-20-11-14(4-6-19(20)37-9-3-8-29-23(34)36-2)17-5-7-21-30-13-18(33(21)32-17)15-10-16(24(25,26)27)22(28)31-12-15/h4-7,10-13H,3,8-9H2,1-2H3,(H2,28,31)(H,29,34)
InChIKeyIMIMRDHIRJJUPQ-UHFFFAOYSA-N
XLogP4.19
TPSA125.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 54.19
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 methyl N-[3-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate?
The IUPAC name of methyl N-[3-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate (CID 25118732) is methyl N-[3-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate?
The canonical SMILES for methyl N-[3-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate is COC(=O)NCCCOc1ccc(-c2ccc3ncc(-c4cnc(N)c(C(F)(F)F)c4)n3n2)cc1OC.
What is the InChIKey of methyl N-[3-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate?
The InChIKey is IMIMRDHIRJJUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O4/c1-35-20-11-14(4-6-19(20)37-9-3-8-29-23(34)36-2)17-5-7-21-30-13-18(33(21)32-17)15-10-16(24(25,26)27)22(28)31-12-15/h4-7,10-13H,3,8-9H2,1-2H3,(H2,28,31)(H,29,34).
What are the key properties of methyl N-[3-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate?
methyl N-[3-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate has a molecular weight of 516.48 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[4-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]-2-methoxyphenoxy]propyl]carbamate is sourced from PubChem (CID 25118732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).