4-(aminomethyl)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]piperidin-2-one

C19H18F3N5O2 — CID 66598154

IUPAC4-(aminomethyl)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]piperidin-2-one
SMILESNCC1CCN(c2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)C(=O)C1
InChIInChI=1S/C19H18F3N5O2/c20-19(21,22)29-14-3-1-2-13(9-14)15-11-24-16-4-5-17(25-27(15)16)26-7-6-12(10-23)8-18(26)28/h1-5,9,11-12H,6-8,10,23H2
InChIKeyBHTJPLPHXAKMGS-UHFFFAOYSA-N
MW405.38 g/mol
LogP3.00
Rot. Bonds4

About 4-(aminomethyl)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]piperidin-2-one

4-(aminomethyl)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]piperidin-2-one (PubChem CID 66598154) has the molecular formula C19H18F3N5O2 and a molecular weight of 405.38 g/mol. Its IUPAC name is 4-(aminomethyl)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]piperidin-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]piperidin-2-one
PubChem CID66598154
Molecular FormulaC19H18F3N5O2
Molecular Weight405.38 g/mol
Exact Mass405.14
IUPAC Name4-(aminomethyl)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]piperidin-2-one
SMILESNCC1CCN(c2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)C(=O)C1
InChIInChI=1S/C19H18F3N5O2/c20-19(21,22)29-14-3-1-2-13(9-14)15-11-24-16-4-5-17(25-27(15)16)26-7-6-12(10-23)8-18(26)28/h1-5,9,11-12H,6-8,10,23H2
InChIKeyBHTJPLPHXAKMGS-UHFFFAOYSA-N
XLogP3.00
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]piperidin-2-one?
The IUPAC name of 4-(aminomethyl)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]piperidin-2-one (CID 66598154) is 4-(aminomethyl)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]piperidin-2-one.
What is the SMILES notation for 4-(aminomethyl)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]piperidin-2-one?
The canonical SMILES for 4-(aminomethyl)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]piperidin-2-one is NCC1CCN(c2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)C(=O)C1.
What is the InChIKey of 4-(aminomethyl)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]piperidin-2-one?
The InChIKey is BHTJPLPHXAKMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O2/c20-19(21,22)29-14-3-1-2-13(9-14)15-11-24-16-4-5-17(25-27(15)16)26-7-6-12(10-23)8-18(26)28/h1-5,9,11-12H,6-8,10,23H2.
What are the key properties of 4-(aminomethyl)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]piperidin-2-one?
4-(aminomethyl)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]piperidin-2-one has a molecular weight of 405.38 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-[3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-yl]piperidin-2-one is sourced from PubChem (CID 66598154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).