N-[2-(dimethylamino)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(dimethylamino)-1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]butan-1-one;12-fluoro-13-iodo-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C57H61BF2IN13O4 — CID 159959368

About N-[2-(dimethylamino)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(dimethylamino)-1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]butan-1-one;12-fluoro-13-iodo-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

N-[2-(dimethylamino)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(dimethylamino)-1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]butan-1-one;12-fluoro-13-iodo-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 159959368) has the molecular formula C57H61BF2IN13O4 and a molecular weight of 1167.91 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(dimethylamino)-1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]butan-1-one;12-fluoro-13-iodo-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(dimethylamino)-1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]butan-1-one;12-fluoro-13-iodo-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
• PubChem CID: 159959368
• Molecular Formula: C57H61BF2IN13O4
• Molecular Weight: 1167.91 g/mol
• Exact Mass: 1167.41
• IUPAC Name: N-[2-(dimethylamino)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(dimethylamino)-1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]butan-1-one;12-fluoro-13-iodo-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
• SMILES: CN(C)CCCC(=O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cnn(C)c5)cc4c23)cc1.CN(C)CCNC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(I)c23)cn1
• InChI: InChI=1S/C26H25FN6O.C17H27BN2O3.C14H9FIN5/c1-32(2)10-4-5-23(34)16-6-8-17(9-7-16)24-20(27)13-29-26-25(24)19-11-21(28-14-22(19)31-26)18-12-30-33(3)15-18;1-16(2)17(3,4)23-18(22-16)14-9-7-13(8-10-14)15(21)19-11-12-20(5)6;1-21-6-7(3-19-21)10-2-8-11(5-17-10)20-14-12(8)13(16)9(15)4-18-14/h6-9,11-15H,4-5,10H2,1-3H3,(H,29,31);7-10H,11-12H2,1-6H3,(H,19,21);2-6H,1H3,(H,18,20)
• InChIKey: ODCXVKZBFFPGRX-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 189.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.91
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(dimethylamino)-1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]butan-1-one;12-fluoro-13-iodo-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?

The IUPAC name of N-[2-(dimethylamino)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(dimethylamino)-1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]butan-1-one;12-fluoro-13-iodo-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 159959368) is N-[2-(dimethylamino)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(dimethylamino)-1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]butan-1-one;12-fluoro-13-iodo-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(dimethylamino)-1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]butan-1-one;12-fluoro-13-iodo-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(dimethylamino)-1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]butan-1-one;12-fluoro-13-iodo-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is CN(C)CCCC(=O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cnn(C)c5)cc4c23)cc1.CN(C)CCNC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.Cn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(I)c23)cn1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(dimethylamino)-1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]butan-1-one;12-fluoro-13-iodo-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?

The InChIKey is ODCXVKZBFFPGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O.C17H27BN2O3.C14H9FIN5/c1-32(2)10-4-5-23(34)16-6-8-17(9-7-16)24-20(27)13-29-26-25(24)19-11-21(28-14-22(19)31-26)18-12-30-33(3)15-18;1-16(2)17(3,4)23-18(22-16)14-9-7-13(8-10-14)15(21)19-11-12-20(5)6;1-21-6-7(3-19-21)10-2-8-11(5-17-10)20-14-12(8)13(16)9(15)4-18-14/h6-9,11-15H,4-5,10H2,1-3H3,(H,29,31);7-10H,11-12H2,1-6H3,(H,19,21);2-6H,1H3,(H,18,20).

What are the key properties of N-[2-(dimethylamino)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(dimethylamino)-1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]butan-1-one;12-fluoro-13-iodo-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?

N-[2-(dimethylamino)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(dimethylamino)-1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]butan-1-one;12-fluoro-13-iodo-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 1167.91 g/mol, XLogP of 9.37, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;4-(dimethylamino)-1-[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]butan-1-one;12-fluoro-13-iodo-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 159959368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).