(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfinyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfonyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 6-amino-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-3-methyl-2,4-dioxopyrimidine-5-carboximidothioate

C98H100F5N23O7S4 — CID 158965338

About (11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfinyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfonyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 6-amino-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-3-methyl-2,4-dioxopyrimidine-5-carboximidothioate

(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfinyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfonyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 6-amino-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-3-methyl-2,4-dioxopyrimidine-5-carboximidothioate (PubChem CID 158965338) has the molecular formula C98H100F5N23O7S4 and a molecular weight of 1935.29 g/mol. Its IUPAC name is (11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfinyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfonyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 6-amino-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-3-methyl-2,4-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

• Compound Name: (11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfinyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfonyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 6-amino-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-3-methyl-2,4-dioxopyrimidine-5-carboximidothioate
• PubChem CID: 158965338
• Molecular Formula: C98H100F5N23O7S4
• Molecular Weight: 1935.29 g/mol
• Exact Mass: 1933.70
• IUPAC Name: (11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfinyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfonyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 6-amino-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-3-methyl-2,4-dioxopyrimidine-5-carboximidothioate
• SMILES: CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2S(C)(=O)=O)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2S(C)=O)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=S)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CS/C(=N\Cc1ccc(C(C)(F)F)cc1)c1c(N)n(CC(C)(C)C)c(=O)n(C)c1=O
• InChI: InChI=1S/C29H26FN7S.C24H23FN6O3S.C24H23FN6O2S.C21H28F2N4O2S/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21;1-29-22(32)20-21(31-18-7-3-6-17(18)27-24(29)31)28-30(23(20)35(2,33)34)13-14-9-11-15(12-10-14)16-5-4-8-19(25)26-16;1-29-22(32)20-21(31-18-7-3-6-17(18)27-24(29)31)28-30(23(20)34(2)33)13-14-9-11-15(12-10-14)16-5-4-8-19(25)26-16;1-20(2,3)12-27-16(24)15(18(28)26(5)19(27)29)17(30-6)25-11-13-7-9-14(10-8-13)21(4,22)23/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3;4-5,8-12,17-18H,3,6-7,13H2,1-2H3;4-5,8-12,17-18H,3,6-7,13H2,1-2H3;7-10H,11-12,24H2,1-6H3/b;;;25-17-/t22-,23+;17-,18+;17-,18+,34?;/m111./s1
• InChIKey: PFWZTNMDLQMYQF-FMKUNZBWSA-N
• XLogP: 14.96
• TPSA: 328.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 18
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1935.29
LogP ≤ 5	14.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfinyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfonyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 6-amino-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-3-methyl-2,4-dioxopyrimidine-5-carboximidothioate?

The IUPAC name of (11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfinyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfonyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 6-amino-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-3-methyl-2,4-dioxopyrimidine-5-carboximidothioate (CID 158965338) is (11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfinyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfonyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 6-amino-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-3-methyl-2,4-dioxopyrimidine-5-carboximidothioate.

What is the SMILES notation for (11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfinyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfonyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 6-amino-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-3-methyl-2,4-dioxopyrimidine-5-carboximidothioate?

The canonical SMILES for (11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfinyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfonyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 6-amino-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-3-methyl-2,4-dioxopyrimidine-5-carboximidothioate is CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2S(C)(=O)=O)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2S(C)=O)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=S)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CS/C(=N\Cc1ccc(C(C)(F)F)cc1)c1c(N)n(CC(C)(C)C)c(=O)n(C)c1=O.

What is the InChIKey of (11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfinyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfonyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 6-amino-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-3-methyl-2,4-dioxopyrimidine-5-carboximidothioate?

The InChIKey is PFWZTNMDLQMYQF-FMKUNZBWSA-N. The full InChI is InChI=1S/C29H26FN7S.C24H23FN6O3S.C24H23FN6O2S.C21H28F2N4O2S/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21;1-29-22(32)20-21(31-18-7-3-6-17(18)27-24(29)31)28-30(23(20)35(2,33)34)13-14-9-11-15(12-10-14)16-5-4-8-19(25)26-16;1-29-22(32)20-21(31-18-7-3-6-17(18)27-24(29)31)28-30(23(20)34(2)33)13-14-9-11-15(12-10-14)16-5-4-8-19(25)26-16;1-20(2,3)12-27-16(24)15(18(28)26(5)19(27)29)17(30-6)25-11-13-7-9-14(10-8-13)21(4,22)23/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3;4-5,8-12,17-18H,3,6-7,13H2,1-2H3;4-5,8-12,17-18H,3,6-7,13H2,1-2H3;7-10H,11-12,24H2,1-6H3/b;;;25-17-/t22-,23+;17-,18+;17-,18+,34?;/m111./s1.

What are the key properties of (11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfinyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfonyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 6-amino-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-3-methyl-2,4-dioxopyrimidine-5-carboximidothioate?

(11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfinyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfonyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 6-amino-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-3-methyl-2,4-dioxopyrimidine-5-carboximidothioate has a molecular weight of 1935.29 g/mol, XLogP of 14.96, 18 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,15S)-5-anilino-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-triene-7-thione;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfinyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-5-methylsulfonyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methyl 6-amino-N-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(2,2-dimethylpropyl)-3-methyl-2,4-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 158965338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).