N-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine

C19H19F3N4O3S — CID 66598170

IUPACN-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
SMILESO=S1(=O)CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIInChI=1S/C19H19F3N4O3S/c20-19(21,22)29-15-3-1-2-14(10-15)16-12-24-18-5-4-17(25-26(16)18)23-11-13-6-8-30(27,28)9-7-13/h1-5,10,12-13H,6-9,11H2,(H,23,25)
InChIKeyJABDFUFLQGAQCU-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.53
Rot. Bonds5

About N-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine

N-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine (PubChem CID 66598170) has the molecular formula C19H19F3N4O3S and a molecular weight of 440.45 g/mol. Its IUPAC name is N-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
PubChem CID66598170
Molecular FormulaC19H19F3N4O3S
Molecular Weight440.45 g/mol
Exact Mass440.11
IUPAC NameN-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
SMILESO=S1(=O)CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIInChI=1S/C19H19F3N4O3S/c20-19(21,22)29-15-3-1-2-14(10-15)16-12-24-18-5-4-17(25-26(16)18)23-11-13-6-8-30(27,28)9-7-13/h1-5,10,12-13H,6-9,11H2,(H,23,25)
InChIKeyJABDFUFLQGAQCU-UHFFFAOYSA-N
XLogP3.53
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine (CID 66598170) is N-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine is O=S1(=O)CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1.
What is the InChIKey of N-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is JABDFUFLQGAQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3S/c20-19(21,22)29-15-3-1-2-14(10-15)16-12-24-18-5-4-17(25-26(16)18)23-11-13-6-8-30(27,28)9-7-13/h1-5,10,12-13H,6-9,11H2,(H,23,25).
What are the key properties of N-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?
N-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 440.45 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 66598170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).