(11R,15S)-5-anilino-4-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-3-[[4-(3-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-4-[[4-(3-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

C₉₀H₈₄F₃N₂₁O₃ — CID 159411736

About (11R,15S)-5-anilino-4-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-3-[[4-(3-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-4-[[4-(3-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

(11R,15S)-5-anilino-4-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-3-[[4-(3-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-4-[[4-(3-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 (PubChem CID 159411736) has the molecular formula C₉₀H₈₄F₃N₂₁O₃ and a molecular weight of 1564.80 g/mol. Its IUPAC name is (11R,15S)-5-anilino-4-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-3-[[4-(3-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-4-[[4-(3-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.

Molecular Properties

• Compound Name: (11R,15S)-5-anilino-4-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-3-[[4-(3-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-4-[[4-(3-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
• PubChem CID: 159411736
• Molecular Formula: C₉₀H₈₄F₃N₂₁O₃
• Molecular Weight: 1564.80 g/mol
• Exact Mass: 1563.70
• IUPAC Name: (11R,15S)-5-anilino-4-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-3-[[4-(3-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-4-[[4-(3-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
• SMILES: CN1C(=O)c2c(Nc3ccccc3)nn(Cc3ccc(-c4ncccc4F)cc3)c2N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(nn(Cc3ccc(-c4ccc(C(C)(F)F)cn4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.Cc1cccnc1-c1ccc(Cn2nc3c(c2Nc2ccccc2)C(=O)N(C)C2=N[C@@H]4CCC[C@@H]4N23)cc1
• InChI: InChI=1S/C31H29F2N7O.C30H29N7O.C29H26FN7O/c1-31(32,33)21-15-16-23(34-17-21)20-13-11-19(12-14-20)18-39-27(35-22-7-4-3-5-8-22)26-28(37-39)40-25-10-6-9-24(25)36-30(40)38(2)29(26)41;1-19-8-7-17-31-26(19)21-15-13-20(14-16-21)18-36-27(32-22-9-4-3-5-10-22)25-28(34-36)37-24-12-6-11-23(24)33-30(37)35(2)29(25)38;1-35-28(38)24-26(32-20-7-3-2-4-8-20)34-36(27(24)37-23-11-5-10-22(23)33-29(35)37)17-18-12-14-19(15-13-18)25-21(30)9-6-16-31-25/h3-5,7-8,11-17,24-25,35H,6,9-10,18H2,1-2H3;3-5,7-10,13-17,23-24,32H,6,11-12,18H2,1-2H3;2-4,6-9,12-16,22-23H,5,10-11,17H2,1H3,(H,32,34)/t24-,25+;23-,24+;22-,23+/m111/s1
• InChIKey: LOQUXLHUDZLYET-QMGVBVGHSA-N
• XLogP: 16.32
• TPSA: 235.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1564.80
LogP ≤ 5	16.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (11R,15S)-5-anilino-4-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-3-[[4-(3-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-4-[[4-(3-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?

The IUPAC name of (11R,15S)-5-anilino-4-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-3-[[4-(3-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-4-[[4-(3-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 (CID 159411736) is (11R,15S)-5-anilino-4-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-3-[[4-(3-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-4-[[4-(3-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.

What is the SMILES notation for (11R,15S)-5-anilino-4-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-3-[[4-(3-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-4-[[4-(3-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?

The canonical SMILES for (11R,15S)-5-anilino-4-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-3-[[4-(3-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-4-[[4-(3-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 is CN1C(=O)c2c(Nc3ccccc3)nn(Cc3ccc(-c4ncccc4F)cc3)c2N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(nn(Cc3ccc(-c4ccc(C(C)(F)F)cn4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.Cc1cccnc1-c1ccc(Cn2nc3c(c2Nc2ccccc2)C(=O)N(C)C2=N[C@@H]4CCC[C@@H]4N23)cc1.

What is the InChIKey of (11R,15S)-5-anilino-4-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-3-[[4-(3-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-4-[[4-(3-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?

The InChIKey is LOQUXLHUDZLYET-QMGVBVGHSA-N. The full InChI is InChI=1S/C31H29F2N7O.C30H29N7O.C29H26FN7O/c1-31(32,33)21-15-16-23(34-17-21)20-13-11-19(12-14-20)18-39-27(35-22-7-4-3-5-8-22)26-28(37-39)40-25-10-6-9-24(25)36-30(40)38(2)29(26)41;1-19-8-7-17-31-26(19)21-15-13-20(14-16-21)18-36-27(32-22-9-4-3-5-10-22)25-28(34-36)37-24-12-6-11-23(24)33-30(37)35(2)29(25)38;1-35-28(38)24-26(32-20-7-3-2-4-8-20)34-36(27(24)37-23-11-5-10-22(23)33-29(35)37)17-18-12-14-19(15-13-18)25-21(30)9-6-16-31-25/h3-5,7-8,11-17,24-25,35H,6,9-10,18H2,1-2H3;3-5,7-10,13-17,23-24,32H,6,11-12,18H2,1-2H3;2-4,6-9,12-16,22-23H,5,10-11,17H2,1H3,(H,32,34)/t24-,25+;23-,24+;22-,23+/m111/s1.

What are the key properties of (11R,15S)-5-anilino-4-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-3-[[4-(3-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-4-[[4-(3-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?

(11R,15S)-5-anilino-4-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-3-[[4-(3-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-4-[[4-(3-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 has a molecular weight of 1564.80 g/mol, XLogP of 16.32, 16 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,15S)-5-anilino-4-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-3-[[4-(3-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-4-[[4-(3-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 is sourced from PubChem (CID 159411736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159411736 — identifiers, structure, computed properties (public domain)

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