(2S,6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(11R,15S)-5-anilino-3-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane

C119H116F2N28O4 — CID 159988523

About (2S,6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(11R,15S)-5-anilino-3-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane

(2S,6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(11R,15S)-5-anilino-3-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane (PubChem CID 159988523) has the molecular formula C119H116F2N28O4 and a molecular weight of 2040.42 g/mol. Its IUPAC name is (2S,6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(11R,15S)-5-anilino-3-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane.

Molecular Properties

• Compound Name: (2S,6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(11R,15S)-5-anilino-3-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane
• PubChem CID: 159988523
• Molecular Formula: C119H116F2N28O4
• Molecular Weight: 2040.42 g/mol
• Exact Mass: 2038.97
• IUPAC Name: (2S,6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(11R,15S)-5-anilino-3-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane
• SMILES: C.CN1C(=O)c2c(Nc3ccccc3)nn(Cc3ccc(-c4cccc(F)n4)cc3)c2N2C1=N[C@@H]1CCC[C@@H]12.Cc1ccc(-c2ccc(Cn3nc(Nc4ccccc4)c4c3N3C(=N[C@@H]5CCC[C@@H]53)N(C)C4=O)cc2)nc1.Cc1ccc(-c2ccc(Cn3nc4c(c3Nc3ccccc3)C(=O)N(C)C3=N[C@@H]5CCC[C@@H]5N34)cc2)nc1.[H]/N=c1/c(=C(\NCc2ccc(-c3cccc(F)n3)cc2)Nc2ccccc2)c(=O)n(C)c2n1[C@H]1CCC[C@H]1N=2
• InChI: InChI=1S/2C30H29N7O.C29H26FN7O.C29H28FN7O.CH4/c1-19-11-16-23(31-17-19)21-14-12-20(13-15-21)18-36-27(32-22-7-4-3-5-8-22)26-28(34-36)37-25-10-6-9-24(25)33-30(37)35(2)29(26)38;1-19-11-16-23(31-17-19)21-14-12-20(13-15-21)18-36-28-26(27(34-36)32-22-7-4-3-5-8-22)29(38)35(2)30-33-24-9-6-10-25(24)37(28)30;1-35-28(38)25-26(31-20-7-3-2-4-8-20)34-36(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;1-36-28(38)25(26(31)37-23-11-5-10-22(23)35-29(36)37)27(33-20-7-3-2-4-8-20)32-17-18-13-15-19(16-14-18)21-9-6-12-24(30)34-21;/h3-5,7-8,11-17,24-25,32H,6,9-10,18H2,1-2H3;3-5,7-8,11-17,24-25H,6,9-10,18H2,1-2H3,(H,32,34);2-4,6-9,12-16,22-23H,5,10-11,17H2,1H3,(H,31,34);2-4,6-9,12-16,22-23,31-33H,5,10-11,17H2,1H3;1H4/b;;;27-25-,31-26-;/t2*24-,25+;2*22-,23+;/m1111./s1
• InChIKey: OGQIWHARRURNOL-XYFYSVSESA-N
• XLogP: 18.71
• TPSA: 336.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2040.42
LogP ≤ 5	18.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(11R,15S)-5-anilino-3-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane?

The IUPAC name of (2S,6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(11R,15S)-5-anilino-3-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane (CID 159988523) is (2S,6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(11R,15S)-5-anilino-3-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane.

What is the SMILES notation for (2S,6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(11R,15S)-5-anilino-3-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane?

The canonical SMILES for (2S,6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(11R,15S)-5-anilino-3-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane is C.CN1C(=O)c2c(Nc3ccccc3)nn(Cc3ccc(-c4cccc(F)n4)cc3)c2N2C1=N[C@@H]1CCC[C@@H]12.Cc1ccc(-c2ccc(Cn3nc(Nc4ccccc4)c4c3N3C(=N[C@@H]5CCC[C@@H]53)N(C)C4=O)cc2)nc1.Cc1ccc(-c2ccc(Cn3nc4c(c3Nc3ccccc3)C(=O)N(C)C3=N[C@@H]5CCC[C@@H]5N34)cc2)nc1.[H]/N=c1/c(=C(\NCc2ccc(-c3cccc(F)n3)cc2)Nc2ccccc2)c(=O)n(C)c2n1[C@H]1CCC[C@H]1N=2.

What is the InChIKey of (2S,6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(11R,15S)-5-anilino-3-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane?

The InChIKey is OGQIWHARRURNOL-XYFYSVSESA-N. The full InChI is InChI=1S/2C30H29N7O.C29H26FN7O.C29H28FN7O.CH4/c1-19-11-16-23(31-17-19)21-14-12-20(13-15-21)18-36-27(32-22-7-4-3-5-8-22)26-28(34-36)37-25-10-6-9-24(25)33-30(37)35(2)29(26)38;1-19-11-16-23(31-17-19)21-14-12-20(13-15-21)18-36-28-26(27(34-36)32-22-7-4-3-5-8-22)29(38)35(2)30-33-24-9-6-10-25(24)37(28)30;1-35-28(38)25-26(31-20-7-3-2-4-8-20)34-36(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;1-36-28(38)25(26(31)37-23-11-5-10-22(23)35-29(36)37)27(33-20-7-3-2-4-8-20)32-17-18-13-15-19(16-14-18)21-9-6-12-24(30)34-21;/h3-5,7-8,11-17,24-25,32H,6,9-10,18H2,1-2H3;3-5,7-8,11-17,24-25H,6,9-10,18H2,1-2H3,(H,32,34);2-4,6-9,12-16,22-23H,5,10-11,17H2,1H3,(H,31,34);2-4,6-9,12-16,22-23,31-33H,5,10-11,17H2,1H3;1H4/b;;;27-25-,31-26-;/t2*24-,25+;2*22-,23+;/m1111./s1.

What are the key properties of (2S,6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(11R,15S)-5-anilino-3-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane?

(2S,6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(11R,15S)-5-anilino-3-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane has a molecular weight of 2040.42 g/mol, XLogP of 18.71, 21 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(11R,15S)-5-anilino-3-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;methane is sourced from PubChem (CID 159988523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).