12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;N-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-N-methylmethanesulfonamide;methane;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide

C53H52BF2IN10O6S2 — CID 160536219

About 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;N-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-N-methylmethanesulfonamide;methane;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide

12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;N-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-N-methylmethanesulfonamide;methane;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide (PubChem CID 160536219) has the molecular formula C53H52BF2IN10O6S2 and a molecular weight of 1164.91 g/mol. Its IUPAC name is 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;N-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-N-methylmethanesulfonamide;methane;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;N-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-N-methylmethanesulfonamide;methane;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
• PubChem CID: 160536219
• Molecular Formula: C53H52BF2IN10O6S2
• Molecular Weight: 1164.91 g/mol
• Exact Mass: 1164.26
• IUPAC Name: 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;N-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-N-methylmethanesulfonamide;methane;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
• SMILES: C.CN(c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1)S(C)(=O)=O.CN(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)S(C)(=O)=O.Fc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1I
• InChI: InChI=1S/C23H18FN5O2S.C15H8FIN4.C14H22BNO4S.CH4/c1-29(32(2,30)31)16-7-5-14(6-8-16)21-18(24)12-27-23-22(21)17-10-19(26-13-20(17)28-23)15-4-3-9-25-11-15;16-10-6-20-15-13(14(10)17)9-4-11(19-7-12(9)21-15)8-2-1-3-18-5-8;1-13(2)14(3,4)20-15(19-13)11-7-9-12(10-8-11)16(5)21(6,17)18;/h3-13H,1-2H3,(H,27,28);1-7H,(H,20,21);7-10H,1-6H3;1H4
• InChIKey: QWERGSFGDQRLPL-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 202.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.91
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;N-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-N-methylmethanesulfonamide;methane;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide?

The IUPAC name of 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;N-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-N-methylmethanesulfonamide;methane;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide (CID 160536219) is 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;N-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-N-methylmethanesulfonamide;methane;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide.

What is the SMILES notation for 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;N-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-N-methylmethanesulfonamide;methane;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide?

The canonical SMILES for 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;N-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-N-methylmethanesulfonamide;methane;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide is C.CN(c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cccnc5)cc4c23)cc1)S(C)(=O)=O.CN(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)S(C)(=O)=O.Fc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1I.

What is the InChIKey of 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;N-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-N-methylmethanesulfonamide;methane;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide?

The InChIKey is QWERGSFGDQRLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O2S.C15H8FIN4.C14H22BNO4S.CH4/c1-29(32(2,30)31)16-7-5-14(6-8-16)21-18(24)12-27-23-22(21)17-10-19(26-13-20(17)28-23)15-4-3-9-25-11-15;16-10-6-20-15-13(14(10)17)9-4-11(19-7-12(9)21-15)8-2-1-3-18-5-8;1-13(2)14(3,4)20-15(19-13)11-7-9-12(10-8-11)16(5)21(6,17)18;/h3-13H,1-2H3,(H,27,28);1-7H,(H,20,21);7-10H,1-6H3;1H4.

What are the key properties of 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;N-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-N-methylmethanesulfonamide;methane;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide?

12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;N-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-N-methylmethanesulfonamide;methane;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide has a molecular weight of 1164.91 g/mol, XLogP of 10.31, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 12-fluoro-13-iodo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene;N-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]-N-methylmethanesulfonamide;methane;N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 160536219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).