ethane;7-fluoro-N-[2-imino-2-[6-imino-3-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-yl]ethyl]-1,5-naphthyridin-4-amine;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(trifluoromethyl)-1,2-oxazole

C41H35F4N13O3S — CID 143835040

About ethane;7-fluoro-N-[2-imino-2-[6-imino-3-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-yl]ethyl]-1,5-naphthyridin-4-amine;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(trifluoromethyl)-1,2-oxazole

ethane;7-fluoro-N-[2-imino-2-[6-imino-3-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-yl]ethyl]-1,5-naphthyridin-4-amine;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(trifluoromethyl)-1,2-oxazole (PubChem CID 143835040) has the molecular formula C41H35F4N13O3S and a molecular weight of 865.88 g/mol. Its IUPAC name is ethane;7-fluoro-N-[2-imino-2-[6-imino-3-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-yl]ethyl]-1,5-naphthyridin-4-amine;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(trifluoromethyl)-1,2-oxazole.

Molecular Properties

• Compound Name: ethane;7-fluoro-N-[2-imino-2-[6-imino-3-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-yl]ethyl]-1,5-naphthyridin-4-amine;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(trifluoromethyl)-1,2-oxazole
• PubChem CID: 143835040
• Molecular Formula: C41H35F4N13O3S
• Molecular Weight: 865.88 g/mol
• Exact Mass: 865.26
• IUPAC Name: ethane;7-fluoro-N-[2-imino-2-[6-imino-3-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-yl]ethyl]-1,5-naphthyridin-4-amine;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(trifluoromethyl)-1,2-oxazole
• SMILES: CC.COc1ccc2c(OCc3nnc4ccc(-c5cc(C(F)(F)F)no5)cn34)ccnc2c1.[H]/N=C(/CNc1ccnc2cc(F)cnc12)n1nc(-c2cc(C)ns2)cc/c1=N\[H]
• InChI: InChI=1S/C21H14F3N5O3.C18H15FN8S.C2H6/c1-30-13-3-4-14-15(8-13)25-7-6-16(14)31-11-20-27-26-19-5-2-12(10-29(19)20)17-9-18(28-32-17)21(22,23)24;1-10-6-15(28-26-10)12-2-3-16(20)27(25-12)17(21)9-23-13-4-5-22-14-7-11(19)8-24-18(13)14;1-2/h2-10H,11H2,1H3;2-8,20-21H,9H2,1H3,(H,22,23);1-2H3/b;20-16+,21-17-
• InChIKey: ZCYNKGYECIPDQG-XHTBDQJDSA-N
• XLogP: 8.38
• TPSA: 203.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.88
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;7-fluoro-N-[2-imino-2-[6-imino-3-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-yl]ethyl]-1,5-naphthyridin-4-amine;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(trifluoromethyl)-1,2-oxazole?

The IUPAC name of ethane;7-fluoro-N-[2-imino-2-[6-imino-3-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-yl]ethyl]-1,5-naphthyridin-4-amine;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(trifluoromethyl)-1,2-oxazole (CID 143835040) is ethane;7-fluoro-N-[2-imino-2-[6-imino-3-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-yl]ethyl]-1,5-naphthyridin-4-amine;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(trifluoromethyl)-1,2-oxazole.

What is the SMILES notation for ethane;7-fluoro-N-[2-imino-2-[6-imino-3-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-yl]ethyl]-1,5-naphthyridin-4-amine;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(trifluoromethyl)-1,2-oxazole?

The canonical SMILES for ethane;7-fluoro-N-[2-imino-2-[6-imino-3-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-yl]ethyl]-1,5-naphthyridin-4-amine;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(trifluoromethyl)-1,2-oxazole is CC.COc1ccc2c(OCc3nnc4ccc(-c5cc(C(F)(F)F)no5)cn34)ccnc2c1.[H]/N=C(/CNc1ccnc2cc(F)cnc12)n1nc(-c2cc(C)ns2)cc/c1=N\[H].

What is the InChIKey of ethane;7-fluoro-N-[2-imino-2-[6-imino-3-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-yl]ethyl]-1,5-naphthyridin-4-amine;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(trifluoromethyl)-1,2-oxazole?

The InChIKey is ZCYNKGYECIPDQG-XHTBDQJDSA-N. The full InChI is InChI=1S/C21H14F3N5O3.C18H15FN8S.C2H6/c1-30-13-3-4-14-15(8-13)25-7-6-16(14)31-11-20-27-26-19-5-2-12(10-29(19)20)17-9-18(28-32-17)21(22,23)24;1-10-6-15(28-26-10)12-2-3-16(20)27(25-12)17(21)9-23-13-4-5-22-14-7-11(19)8-24-18(13)14;1-2/h2-10H,11H2,1H3;2-8,20-21H,9H2,1H3,(H,22,23);1-2H3/b;20-16+,21-17-;.

What are the key properties of ethane;7-fluoro-N-[2-imino-2-[6-imino-3-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-yl]ethyl]-1,5-naphthyridin-4-amine;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(trifluoromethyl)-1,2-oxazole?

ethane;7-fluoro-N-[2-imino-2-[6-imino-3-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-yl]ethyl]-1,5-naphthyridin-4-amine;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(trifluoromethyl)-1,2-oxazole has a molecular weight of 865.88 g/mol, XLogP of 8.38, 9 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;7-fluoro-N-[2-imino-2-[6-imino-3-(3-methyl-1,2-thiazol-5-yl)pyridazin-1-yl]ethyl]-1,5-naphthyridin-4-amine;5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-3-(trifluoromethyl)-1,2-oxazole is sourced from PubChem (CID 143835040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).