N-[(1,1-dioxothian-4-yl)methyl]-8-[4-[6-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine

C38H36F6N8O4S2 — CID 155439179

IUPACN-[(1,1-dioxothian-4-yl)methyl]-8-[4-[6-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
SMILESO=S1(=O)CCC(CNc2cc(-c3ccc(-c4cnc5ccc(NCC6CCSCC6)nn45)cc3OC(F)(F)F)c3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIInChI=1S/C38H36F6N8O4S2/c39-37(40,41)55-27-3-1-2-25(16-27)31-22-48-36-29(18-34(50-52(31)36)46-20-24-10-14-58(53,54)15-11-24)28-5-4-26(17-32(28)56-38(42,43)44)30-21-47-35-7-6-33(49-51(30)35)45-19-23-8-12-57-13-9-23/h1-7,16-18,21-24H,8-15,19-20H2,(H,45,49)(H,46,50)
InChIKeyMSOIFIZMOSHVSJ-UHFFFAOYSA-N
MW846.88 g/mol
LogP8.36
Rot. Bonds11

About N-[(1,1-dioxothian-4-yl)methyl]-8-[4-[6-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine

N-[(1,1-dioxothian-4-yl)methyl]-8-[4-[6-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine (PubChem CID 155439179) has the molecular formula C38H36F6N8O4S2 and a molecular weight of 846.88 g/mol. Its IUPAC name is N-[(1,1-dioxothian-4-yl)methyl]-8-[4-[6-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothian-4-yl)methyl]-8-[4-[6-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
PubChem CID155439179
Molecular FormulaC38H36F6N8O4S2
Molecular Weight846.88 g/mol
Exact Mass846.22
IUPAC NameN-[(1,1-dioxothian-4-yl)methyl]-8-[4-[6-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine
SMILESO=S1(=O)CCC(CNc2cc(-c3ccc(-c4cnc5ccc(NCC6CCSCC6)nn45)cc3OC(F)(F)F)c3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1
InChIInChI=1S/C38H36F6N8O4S2/c39-37(40,41)55-27-3-1-2-25(16-27)31-22-48-36-29(18-34(50-52(31)36)46-20-24-10-14-58(53,54)15-11-24)28-5-4-26(17-32(28)56-38(42,43)44)30-21-47-35-7-6-33(49-51(30)35)45-19-23-8-12-57-13-9-23/h1-7,16-18,21-24H,8-15,19-20H2,(H,45,49)(H,46,50)
InChIKeyMSOIFIZMOSHVSJ-UHFFFAOYSA-N
XLogP8.36
TPSA137.04 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.88
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze N-[(1,1-dioxothian-4-yl)methyl]-8-[4-[6-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-8-[4-[6-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?
The IUPAC name of N-[(1,1-dioxothian-4-yl)methyl]-8-[4-[6-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine (CID 155439179) is N-[(1,1-dioxothian-4-yl)methyl]-8-[4-[6-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine.
What is the SMILES notation for N-[(1,1-dioxothian-4-yl)methyl]-8-[4-[6-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?
The canonical SMILES for N-[(1,1-dioxothian-4-yl)methyl]-8-[4-[6-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine is O=S1(=O)CCC(CNc2cc(-c3ccc(-c4cnc5ccc(NCC6CCSCC6)nn45)cc3OC(F)(F)F)c3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1.
What is the InChIKey of N-[(1,1-dioxothian-4-yl)methyl]-8-[4-[6-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?
The InChIKey is MSOIFIZMOSHVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F6N8O4S2/c39-37(40,41)55-27-3-1-2-25(16-27)31-22-48-36-29(18-34(50-52(31)36)46-20-24-10-14-58(53,54)15-11-24)28-5-4-26(17-32(28)56-38(42,43)44)30-21-47-35-7-6-33(49-51(30)35)45-19-23-8-12-57-13-9-23/h1-7,16-18,21-24H,8-15,19-20H2,(H,45,49)(H,46,50).
What are the key properties of N-[(1,1-dioxothian-4-yl)methyl]-8-[4-[6-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine?
N-[(1,1-dioxothian-4-yl)methyl]-8-[4-[6-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine has a molecular weight of 846.88 g/mol, XLogP of 8.36, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothian-4-yl)methyl]-8-[4-[6-(thian-4-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-6-amine is sourced from PubChem (CID 155439179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).