(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;(2S,6R)-9-methyl-10-oxo-N'-phenyl-12-[2-[4-(trifluoromethyl)phenyl]ethylamino]-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide

C₁₁₅H₁₁₁F₄N₂₇O₄ — CID 158330350

About (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;(2S,6R)-9-methyl-10-oxo-N'-phenyl-12-[2-[4-(trifluoromethyl)phenyl]ethylamino]-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide

(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;(2S,6R)-9-methyl-10-oxo-N'-phenyl-12-[2-[4-(trifluoromethyl)phenyl]ethylamino]-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide (PubChem CID 158330350) has the molecular formula C₁₁₅H₁₁₁F₄N₂₇O₄ and a molecular weight of 2011.33 g/mol. Its IUPAC name is (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;(2S,6R)-9-methyl-10-oxo-N'-phenyl-12-[2-[4-(trifluoromethyl)phenyl]ethylamino]-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide.

Molecular Properties

• Compound Name: (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;(2S,6R)-9-methyl-10-oxo-N'-phenyl-12-[2-[4-(trifluoromethyl)phenyl]ethylamino]-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide
• PubChem CID: 158330350
• Molecular Formula: C₁₁₅H₁₁₁F₄N₂₇O₄
• Molecular Weight: 2011.33 g/mol
• Exact Mass: 2009.92
• IUPAC Name: (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;(2S,6R)-9-methyl-10-oxo-N'-phenyl-12-[2-[4-(trifluoromethyl)phenyl]ethylamino]-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide
• SMILES: CN1C(=O)C(/C(N)=N/c2ccccc2)=C(NCCc2ccc(C(F)(F)F)cc2)N2C1=N[C@@H]1CCC[C@@H]12.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
• InChI: InChI=1S/2C30H29N7O.C29H26FN7O.C26H27F3N6O/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;1-34-24(36)21(22(30)32-18-6-3-2-4-7-18)23(35-20-9-5-8-19(20)33-25(34)35)31-15-14-16-10-12-17(13-11-16)26(27,28)29/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);2-4,6-7,10-13,19-20,31H,5,8-9,14-15H2,1H3,(H2,30,32)/t2*24-,25+;22-,23+;19-,20+/m1111/s1
• InChIKey: GPXSJBKYFSZIGG-SASIOSJNSA-N
• XLogP: 19.32
• TPSA: 322.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2011.33
LogP ≤ 5	19.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

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'}

Frequently Asked Questions

What is the IUPAC name of (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;(2S,6R)-9-methyl-10-oxo-N'-phenyl-12-[2-[4-(trifluoromethyl)phenyl]ethylamino]-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide?

The IUPAC name of (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;(2S,6R)-9-methyl-10-oxo-N'-phenyl-12-[2-[4-(trifluoromethyl)phenyl]ethylamino]-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide (CID 158330350) is (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;(2S,6R)-9-methyl-10-oxo-N'-phenyl-12-[2-[4-(trifluoromethyl)phenyl]ethylamino]-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide.

What is the SMILES notation for (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;(2S,6R)-9-methyl-10-oxo-N'-phenyl-12-[2-[4-(trifluoromethyl)phenyl]ethylamino]-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide?

The canonical SMILES for (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;(2S,6R)-9-methyl-10-oxo-N'-phenyl-12-[2-[4-(trifluoromethyl)phenyl]ethylamino]-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide is CN1C(=O)C(/C(N)=N/c2ccccc2)=C(NCCc2ccc(C(F)(F)F)cc2)N2C1=N[C@@H]1CCC[C@@H]12.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.

What is the InChIKey of (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;(2S,6R)-9-methyl-10-oxo-N'-phenyl-12-[2-[4-(trifluoromethyl)phenyl]ethylamino]-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide?

The InChIKey is GPXSJBKYFSZIGG-SASIOSJNSA-N. The full InChI is InChI=1S/2C30H29N7O.C29H26FN7O.C26H27F3N6O/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;1-34-24(36)21(22(30)32-18-6-3-2-4-7-18)23(35-20-9-5-8-19(20)33-25(34)35)31-15-14-16-10-12-17(13-11-16)26(27,28)29/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);2-4,6-7,10-13,19-20,31H,5,8-9,14-15H2,1H3,(H2,30,32)/t2*24-,25+;22-,23+;19-,20+/m1111/s1.

What are the key properties of (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;(2S,6R)-9-methyl-10-oxo-N'-phenyl-12-[2-[4-(trifluoromethyl)phenyl]ethylamino]-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide?

(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;(2S,6R)-9-methyl-10-oxo-N'-phenyl-12-[2-[4-(trifluoromethyl)phenyl]ethylamino]-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide has a molecular weight of 2011.33 g/mol, XLogP of 19.32, 21 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (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;(2S,6R)-9-methyl-10-oxo-N'-phenyl-12-[2-[4-(trifluoromethyl)phenyl]ethylamino]-1,7,9-triazatricyclo[6.4.0.02,6]dodeca-7,11-diene-11-carboximidamide is sourced from PubChem (CID 158330350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158330350 — identifiers, structure, computed properties (public domain)

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