13-bromo-6,6-difluoro-12-methyl-9-(3-methylsulfanylphenyl)-2,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one;2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylsulfanylphenyl)-5-pyridin-3-ylpyridine-3-carboxamide;ethane

C47H54BrF4N7O2S2 — CID 169124349

About 13-bromo-6,6-difluoro-12-methyl-9-(3-methylsulfanylphenyl)-2,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one;2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylsulfanylphenyl)-5-pyridin-3-ylpyridine-3-carboxamide;ethane

13-bromo-6,6-difluoro-12-methyl-9-(3-methylsulfanylphenyl)-2,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one;2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylsulfanylphenyl)-5-pyridin-3-ylpyridine-3-carboxamide;ethane (PubChem CID 169124349) has the molecular formula C47H54BrF4N7O2S2 and a molecular weight of 969.03 g/mol. Its IUPAC name is 13-bromo-6,6-difluoro-12-methyl-9-(3-methylsulfanylphenyl)-2,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one;2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylsulfanylphenyl)-5-pyridin-3-ylpyridine-3-carboxamide;ethane.

Molecular Properties

• Compound Name: 13-bromo-6,6-difluoro-12-methyl-9-(3-methylsulfanylphenyl)-2,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one;2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylsulfanylphenyl)-5-pyridin-3-ylpyridine-3-carboxamide;ethane
• PubChem CID: 169124349
• Molecular Formula: C47H54BrF4N7O2S2
• Molecular Weight: 969.03 g/mol
• Exact Mass: 967.29
• IUPAC Name: 13-bromo-6,6-difluoro-12-methyl-9-(3-methylsulfanylphenyl)-2,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one;2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylsulfanylphenyl)-5-pyridin-3-ylpyridine-3-carboxamide;ethane
• SMILES: CC.CSc1cccc(N2CCC(F)(F)CCCNc3ncc(Br)c(C)c3C2=O)c1.CSc1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)ncc(-c3cccnc3)c2C)c1
• InChI: InChI=1S/C25H26F2N4OS.C20H22BrF2N3OS.C2H6/c1-17-21(18-6-4-11-28-15-18)16-29-23(31-12-5-9-25(26,27)10-13-31)22(17)24(32)30-19-7-3-8-20(14-19)33-2;1-13-16(21)12-25-18-17(13)19(27)26(14-5-3-6-15(11-14)28-2)10-8-20(22,23)7-4-9-24-18;1-2/h3-4,6-8,11,14-16H,5,9-10,12-13H2,1-2H3,(H,30,32);3,5-6,11-12H,4,7-10H2,1-2H3,(H,24,25);1-2H3
• InChIKey: UXFWVXATZJDEHA-UHFFFAOYSA-N
• XLogP: 12.83
• TPSA: 103.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.03
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 13-bromo-6,6-difluoro-12-methyl-9-(3-methylsulfanylphenyl)-2,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one;2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylsulfanylphenyl)-5-pyridin-3-ylpyridine-3-carboxamide;ethane?

The IUPAC name of 13-bromo-6,6-difluoro-12-methyl-9-(3-methylsulfanylphenyl)-2,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one;2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylsulfanylphenyl)-5-pyridin-3-ylpyridine-3-carboxamide;ethane (CID 169124349) is 13-bromo-6,6-difluoro-12-methyl-9-(3-methylsulfanylphenyl)-2,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one;2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylsulfanylphenyl)-5-pyridin-3-ylpyridine-3-carboxamide;ethane.

What is the SMILES notation for 13-bromo-6,6-difluoro-12-methyl-9-(3-methylsulfanylphenyl)-2,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one;2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylsulfanylphenyl)-5-pyridin-3-ylpyridine-3-carboxamide;ethane?

The canonical SMILES for 13-bromo-6,6-difluoro-12-methyl-9-(3-methylsulfanylphenyl)-2,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one;2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylsulfanylphenyl)-5-pyridin-3-ylpyridine-3-carboxamide;ethane is CC.CSc1cccc(N2CCC(F)(F)CCCNc3ncc(Br)c(C)c3C2=O)c1.CSc1cccc(NC(=O)c2c(N3CCCC(F)(F)CC3)ncc(-c3cccnc3)c2C)c1.

What is the InChIKey of 13-bromo-6,6-difluoro-12-methyl-9-(3-methylsulfanylphenyl)-2,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one;2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylsulfanylphenyl)-5-pyridin-3-ylpyridine-3-carboxamide;ethane?

The InChIKey is UXFWVXATZJDEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4OS.C20H22BrF2N3OS.C2H6/c1-17-21(18-6-4-11-28-15-18)16-29-23(31-12-5-9-25(26,27)10-13-31)22(17)24(32)30-19-7-3-8-20(14-19)33-2;1-13-16(21)12-25-18-17(13)19(27)26(14-5-3-6-15(11-14)28-2)10-8-20(22,23)7-4-9-24-18;1-2/h3-4,6-8,11,14-16H,5,9-10,12-13H2,1-2H3,(H,30,32);3,5-6,11-12H,4,7-10H2,1-2H3,(H,24,25);1-2H3.

What are the key properties of 13-bromo-6,6-difluoro-12-methyl-9-(3-methylsulfanylphenyl)-2,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one;2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylsulfanylphenyl)-5-pyridin-3-ylpyridine-3-carboxamide;ethane?

13-bromo-6,6-difluoro-12-methyl-9-(3-methylsulfanylphenyl)-2,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one;2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylsulfanylphenyl)-5-pyridin-3-ylpyridine-3-carboxamide;ethane has a molecular weight of 969.03 g/mol, XLogP of 12.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 13-bromo-6,6-difluoro-12-methyl-9-(3-methylsulfanylphenyl)-2,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one;2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylsulfanylphenyl)-5-pyridin-3-ylpyridine-3-carboxamide;ethane is sourced from PubChem (CID 169124349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).