2-(3-imino-7,8-dimethyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone;2,2,2-trifluoroacetic acid

C26H32F8N6O5S — CID 87212234

About 2-(3-imino-7,8-dimethyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone;2,2,2-trifluoroacetic acid

2-(3-imino-7,8-dimethyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 87212234) has the molecular formula C26H32F8N6O5S and a molecular weight of 692.63 g/mol. Its IUPAC name is 2-(3-imino-7,8-dimethyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(3-imino-7,8-dimethyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 87212234
• Molecular Formula: C26H32F8N6O5S
• Molecular Weight: 692.63 g/mol
• Exact Mass: 692.20
• IUPAC Name: 2-(3-imino-7,8-dimethyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=c1\n(CC(=O)c2cc(N3CCOCC3)cc(S(F)(F)(F)(F)F)c2)nc2c(C)c(C)c(OC(CC)CC)nn12
• InChI: InChI=1S/C24H31F5N6O3S.C2HF3O2/c1-5-19(6-2)38-23-16(4)15(3)22-31-34(24(30)35(22)32-23)14-21(36)17-11-18(33-7-9-37-10-8-33)13-20(12-17)39(25,26,27,28)29;3-2(4,5)1(6)7/h11-13,19,30H,5-10,14H2,1-4H3;(H,6,7)/b30-24+
• InChIKey: YWVVKVDZKLXADU-WTKGSRSZSA-N
• XLogP: 6.20
• TPSA: 135.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.63
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(3-imino-7,8-dimethyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(3-imino-7,8-dimethyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone;2,2,2-trifluoroacetic acid (CID 87212234) is 2-(3-imino-7,8-dimethyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(3-imino-7,8-dimethyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(3-imino-7,8-dimethyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=c1\n(CC(=O)c2cc(N3CCOCC3)cc(S(F)(F)(F)(F)F)c2)nc2c(C)c(C)c(OC(CC)CC)nn12.

What is the InChIKey of 2-(3-imino-7,8-dimethyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is YWVVKVDZKLXADU-WTKGSRSZSA-N. The full InChI is InChI=1S/C24H31F5N6O3S.C2HF3O2/c1-5-19(6-2)38-23-16(4)15(3)22-31-34(24(30)35(22)32-23)14-21(36)17-11-18(33-7-9-37-10-8-33)13-20(12-17)39(25,26,27,28)29;3-2(4,5)1(6)7/h11-13,19,30H,5-10,14H2,1-4H3;(H,6,7)/b30-24+;.

What are the key properties of 2-(3-imino-7,8-dimethyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone;2,2,2-trifluoroacetic acid?

2-(3-imino-7,8-dimethyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 692.63 g/mol, XLogP of 6.20, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-imino-7,8-dimethyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)-1-[3-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87212234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).