6-bromo-[1,3]dioxolo[4,5-c]pyridine;[1,3]dioxolo[4,5-c]pyridin-6-amine;11-ethyl-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylic acid;ethyl 11-ethyl-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylate;11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide;ethyl 3-oxopentanoate;[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride

C76H79BrClF8N17O22S2 — CID 167665373

About 6-bromo-[1,3]dioxolo[4,5-c]pyridine;[1,3]dioxolo[4,5-c]pyridin-6-amine;11-ethyl-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylic acid;ethyl 11-ethyl-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylate;11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide;ethyl 3-oxopentanoate;[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride

6-bromo-[1,3]dioxolo[4,5-c]pyridine;[1,3]dioxolo[4,5-c]pyridin-6-amine;11-ethyl-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylic acid;ethyl 11-ethyl-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylate;11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide;ethyl 3-oxopentanoate;[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride (PubChem CID 167665373) has the molecular formula C76H79BrClF8N17O22S2 and a molecular weight of 1914.04 g/mol. Its IUPAC name is 6-bromo-[1,3]dioxolo[4,5-c]pyridine;[1,3]dioxolo[4,5-c]pyridin-6-amine;11-ethyl-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylic acid;ethyl 11-ethyl-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylate;11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide;ethyl 3-oxopentanoate;[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride.

Molecular Properties

• Compound Name: 6-bromo-[1,3]dioxolo[4,5-c]pyridine;[1,3]dioxolo[4,5-c]pyridin-6-amine;11-ethyl-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylic acid;ethyl 11-ethyl-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylate;11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide;ethyl 3-oxopentanoate;[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride
• PubChem CID: 167665373
• Molecular Formula: C76H79BrClF8N17O22S2
• Molecular Weight: 1914.04 g/mol
• Exact Mass: 1911.38
• IUPAC Name: 6-bromo-[1,3]dioxolo[4,5-c]pyridine;[1,3]dioxolo[4,5-c]pyridin-6-amine;11-ethyl-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylic acid;ethyl 11-ethyl-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylate;11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide;ethyl 3-oxopentanoate;[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride
• SMILES: Brc1cc2c(cn1)OCO2.CCOC(=O)CC(=O)CC.CCOC(=O)c1c(CC)nc2cc3c(cn12)OCO3.CCc1nc2cc3c(cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1)OCO3.CCc1nc2cc3c(cn2c1C(=O)O)OCO3.Cl.NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1.Nc1cc2c(cn1)OCO2
• InChI: InChI=1S/C22H20F4N6O5S.C13H14N2O4.C11H12F4N4O2S.C11H10N2O4.C7H12O3.C6H4BrNO2.C6H6N2O2.ClH/c1-2-15-20(31-10-18-17(36-12-37-18)8-19(31)29-15)21(33)27-9-13-3-4-16(14(23)7-13)32-6-5-30(11-28-32)38(34,35)22(24,25)26;1-3-8-12(13(16)17-4-2)15-6-10-9(18-7-19-10)5-11(15)14-8;12-9-5-8(6-16)1-2-10(9)19-4-3-18(7-17-19)22(20,21)11(13,14)15;1-2-6-10(11(14)15)13-4-8-7(16-5-17-8)3-9(13)12-6;1-3-6(8)5-7(9)10-4-2;2*7-6-1-4-5(2-8-6)10-3-9-4;/h3-4,7-8,10-11H,2,5-6,9,12H2,1H3,(H,27,33);5-6H,3-4,7H2,1-2H3;1-2,5,7H,3-4,6,16H2;3-4H,2,5H2,1H3,(H,14,15);3-5H2,1-2H3;1-2H,3H2;1-2H,3H2,(H2,7,8);1H
• InChIKey: VGBXEBSFKDZVNN-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 464.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 18
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1914.04
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-[1,3]dioxolo[4,5-c]pyridine;[1,3]dioxolo[4,5-c]pyridin-6-amine;11-ethyl-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylic acid;ethyl 11-ethyl-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylate;11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide;ethyl 3-oxopentanoate;[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride?

The IUPAC name of 6-bromo-[1,3]dioxolo[4,5-c]pyridine;[1,3]dioxolo[4,5-c]pyridin-6-amine;11-ethyl-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylic acid;ethyl 11-ethyl-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylate;11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide;ethyl 3-oxopentanoate;[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride (CID 167665373) is 6-bromo-[1,3]dioxolo[4,5-c]pyridine;[1,3]dioxolo[4,5-c]pyridin-6-amine;11-ethyl-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylic acid;ethyl 11-ethyl-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylate;11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide;ethyl 3-oxopentanoate;[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride.

What is the SMILES notation for 6-bromo-[1,3]dioxolo[4,5-c]pyridine;[1,3]dioxolo[4,5-c]pyridin-6-amine;11-ethyl-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylic acid;ethyl 11-ethyl-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylate;11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide;ethyl 3-oxopentanoate;[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride?

The canonical SMILES for 6-bromo-[1,3]dioxolo[4,5-c]pyridine;[1,3]dioxolo[4,5-c]pyridin-6-amine;11-ethyl-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylic acid;ethyl 11-ethyl-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylate;11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide;ethyl 3-oxopentanoate;[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride is Brc1cc2c(cn1)OCO2.CCOC(=O)CC(=O)CC.CCOC(=O)c1c(CC)nc2cc3c(cn12)OCO3.CCc1nc2cc3c(cn2c1C(=O)NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1)OCO3.CCc1nc2cc3c(cn2c1C(=O)O)OCO3.Cl.NCc1ccc(N2CCN(S(=O)(=O)C(F)(F)F)C=N2)c(F)c1.Nc1cc2c(cn1)OCO2.

What is the InChIKey of 6-bromo-[1,3]dioxolo[4,5-c]pyridine;[1,3]dioxolo[4,5-c]pyridin-6-amine;11-ethyl-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylic acid;ethyl 11-ethyl-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylate;11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide;ethyl 3-oxopentanoate;[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride?

The InChIKey is VGBXEBSFKDZVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N6O5S.C13H14N2O4.C11H12F4N4O2S.C11H10N2O4.C7H12O3.C6H4BrNO2.C6H6N2O2.ClH/c1-2-15-20(31-10-18-17(36-12-37-18)8-19(31)29-15)21(33)27-9-13-3-4-16(14(23)7-13)32-6-5-30(11-28-32)38(34,35)22(24,25)26;1-3-8-12(13(16)17-4-2)15-6-10-9(18-7-19-10)5-11(15)14-8;12-9-5-8(6-16)1-2-10(9)19-4-3-18(7-17-19)22(20,21)11(13,14)15;1-2-6-10(11(14)15)13-4-8-7(16-5-17-8)3-9(13)12-6;1-3-6(8)5-7(9)10-4-2;2*7-6-1-4-5(2-8-6)10-3-9-4;/h3-4,7-8,10-11H,2,5-6,9,12H2,1H3,(H,27,33);5-6H,3-4,7H2,1-2H3;1-2,5,7H,3-4,6,16H2;3-4H,2,5H2,1H3,(H,14,15);3-5H2,1-2H3;1-2H,3H2;1-2H,3H2,(H2,7,8);1H.

What are the key properties of 6-bromo-[1,3]dioxolo[4,5-c]pyridine;[1,3]dioxolo[4,5-c]pyridin-6-amine;11-ethyl-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylic acid;ethyl 11-ethyl-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylate;11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide;ethyl 3-oxopentanoate;[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride?

6-bromo-[1,3]dioxolo[4,5-c]pyridine;[1,3]dioxolo[4,5-c]pyridin-6-amine;11-ethyl-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylic acid;ethyl 11-ethyl-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylate;11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide;ethyl 3-oxopentanoate;[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride has a molecular weight of 1914.04 g/mol, XLogP of 10.24, 18 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-[1,3]dioxolo[4,5-c]pyridine;[1,3]dioxolo[4,5-c]pyridin-6-amine;11-ethyl-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylic acid;ethyl 11-ethyl-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxylate;11-ethyl-N-[[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methyl]-4,6-dioxa-1,10-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-12-carboxamide;ethyl 3-oxopentanoate;[3-fluoro-4-[4-(trifluoromethylsulfonyl)-5,6-dihydro-1,2,4-triazin-1-yl]phenyl]methanamine;hydrochloride is sourced from PubChem (CID 167665373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).