2-[2-methoxy-4-[3-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethanamine

C21H18F3N5O2 — CID 91503088

IUPAC2-[2-methoxy-4-[3-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethanamine
SMILESCOc1cc(-c2ccc3ncc(-c4cncc(C(F)(F)F)c4)n3n2)ccc1OCCN
InChIInChI=1S/C21H18F3N5O2/c1-30-19-9-13(2-4-18(19)31-7-6-25)16-3-5-20-27-12-17(29(20)28-16)14-8-15(11-26-10-14)21(22,23)24/h2-5,8-12H,6-7,25H2,1H3
InChIKeyZDLFWIKVHCMJGY-UHFFFAOYSA-N
MW429.40 g/mol
LogP3.82
Rot. Bonds6

About 2-[2-methoxy-4-[3-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethanamine

2-[2-methoxy-4-[3-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethanamine (PubChem CID 91503088) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 2-[2-methoxy-4-[3-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethanamine.

Molecular Properties

Compound Name2-[2-methoxy-4-[3-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethanamine
PubChem CID91503088
Molecular FormulaC21H18F3N5O2
Molecular Weight429.40 g/mol
Exact Mass429.14
IUPAC Name2-[2-methoxy-4-[3-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethanamine
SMILESCOc1cc(-c2ccc3ncc(-c4cncc(C(F)(F)F)c4)n3n2)ccc1OCCN
InChIInChI=1S/C21H18F3N5O2/c1-30-19-9-13(2-4-18(19)31-7-6-25)16-3-5-20-27-12-17(29(20)28-16)14-8-15(11-26-10-14)21(22,23)24/h2-5,8-12H,6-7,25H2,1H3
InChIKeyZDLFWIKVHCMJGY-UHFFFAOYSA-N
XLogP3.82
TPSA87.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[3-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethanamine?
The IUPAC name of 2-[2-methoxy-4-[3-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethanamine (CID 91503088) is 2-[2-methoxy-4-[3-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethanamine.
What is the SMILES notation for 2-[2-methoxy-4-[3-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethanamine?
The canonical SMILES for 2-[2-methoxy-4-[3-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethanamine is COc1cc(-c2ccc3ncc(-c4cncc(C(F)(F)F)c4)n3n2)ccc1OCCN.
What is the InChIKey of 2-[2-methoxy-4-[3-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethanamine?
The InChIKey is ZDLFWIKVHCMJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c1-30-19-9-13(2-4-18(19)31-7-6-25)16-3-5-20-27-12-17(29(20)28-16)14-8-15(11-26-10-14)21(22,23)24/h2-5,8-12H,6-7,25H2,1H3.
What are the key properties of 2-[2-methoxy-4-[3-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethanamine?
2-[2-methoxy-4-[3-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethanamine has a molecular weight of 429.40 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[3-[5-(trifluoromethyl)-3-pyridinyl]imidazo[1,2-b]pyridazin-6-yl]phenoxy]ethanamine is sourced from PubChem (CID 91503088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).