(11R,15S)-5-anilino-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl]-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
C58H50F2N14O2 — CID 154930213
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(11R,15S)-5-anilino-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl]-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
SMILESCN1C(=O)c2c(nn(Cc3ccc(-c4cc(-c5cccc(Nc6c7c(nn6Cc6ccc(-c8ccc(F)cn8)cc6)N6C(=N[C@@H]8CCC[C@@H]86)N(C)C7=O)c5)cc(F)n4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C58H50F2N14O2/c1-69-55(75)49-51(62-40-10-4-3-5-11-40)71(67-53(49)73-46-15-7-13-43(46)65-57(69)73)31-34-19-23-36(24-20-34)45-28-38(29-48(60)64-45)37-9-6-12-41(27-37)63-52-50-54(74-47-16-8-14-44(47)66-58(74)70(2)56(50)76)68-72(52)32-33-17-21-35(22-18-33)42-26-25-39(59)30-61-42/h3-6,9-12,17-30,43-44,46-47,62-63H,7-8,13-16,31-32H2,1-2H3/t43-,44-,46+,47+/m1/s1
InChIKeyGGRBCHQLIPAQCG-NIMUHGPNSA-N
MW1013.13 g/mol
LogP10.10
Rot. Bonds11
About (11R,15S)-5-anilino-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl]-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-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl]-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 (PubChem CID 154930213) has the molecular formula C58H50F2N14O2 and a molecular weight of 1013.13 g/mol. Its IUPAC name is (11R,15S)-5-anilino-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl]-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.
Molecular Properties
| Compound Name | (11R,15S)-5-anilino-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl]-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 |
|---|---|
| PubChem CID | 154930213 |
| Molecular Formula | C58H50F2N14O2 |
| Molecular Weight | 1013.13 g/mol |
| Exact Mass | 1012.42 |
| IUPAC Name | (11R,15S)-5-anilino-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl]-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 |
| SMILES | CN1C(=O)c2c(nn(Cc3ccc(-c4cc(-c5cccc(Nc6c7c(nn6Cc6ccc(-c8ccc(F)cn8)cc6)N6C(=N[C@@H]8CCC[C@@H]86)N(C)C7=O)c5)cc(F)n4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12 |
| InChI | InChI=1S/C58H50F2N14O2/c1-69-55(75)49-51(62-40-10-4-3-5-11-40)71(67-53(49)73-46-15-7-13-43(46)65-57(69)73)31-34-19-23-36(24-20-34)45-28-38(29-48(60)64-45)37-9-6-12-41(27-37)63-52-50-54(74-47-16-8-14-44(47)66-58(74)70(2)56(50)76)68-72(52)32-33-17-21-35(22-18-33)42-26-25-39(59)30-61-42/h3-6,9-12,17-30,43-44,46-47,62-63H,7-8,13-16,31-32H2,1-2H3/t43-,44-,46+,47+/m1/s1 |
| InChIKey | GGRBCHQLIPAQCG-NIMUHGPNSA-N |
| XLogP | 10.10 |
| TPSA | 157.30 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 76 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1013.13 |
| LogP ≤ 5 | 10.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (11R,15S)-5-anilino-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl]-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?
The IUPAC name of (11R,15S)-5-anilino-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl]-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 (CID 154930213) is (11R,15S)-5-anilino-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl]-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.
What is the SMILES notation for (11R,15S)-5-anilino-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl]-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?
The canonical SMILES for (11R,15S)-5-anilino-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl]-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 is CN1C(=O)c2c(nn(Cc3ccc(-c4cc(-c5cccc(Nc6c7c(nn6Cc6ccc(-c8ccc(F)cn8)cc6)N6C(=N[C@@H]8CCC[C@@H]86)N(C)C7=O)c5)cc(F)n4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.
What is the InChIKey of (11R,15S)-5-anilino-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl]-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?
The InChIKey is GGRBCHQLIPAQCG-NIMUHGPNSA-N. The full InChI is InChI=1S/C58H50F2N14O2/c1-69-55(75)49-51(62-40-10-4-3-5-11-40)71(67-53(49)73-46-15-7-13-43(46)65-57(69)73)31-34-19-23-36(24-20-34)45-28-38(29-48(60)64-45)37-9-6-12-41(27-37)63-52-50-54(74-47-16-8-14-44(47)66-58(74)70(2)56(50)76)68-72(52)32-33-17-21-35(22-18-33)42-26-25-39(59)30-61-42/h3-6,9-12,17-30,43-44,46-47,62-63H,7-8,13-16,31-32H2,1-2H3/t43-,44-,46+,47+/m1/s1.
What are the key properties of (11R,15S)-5-anilino-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl]-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-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl]-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 has a molecular weight of 1013.13 g/mol, XLogP of 10.10, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-5-anilino-4-[[4-[6-fluoro-4-[3-[[(11R,15S)-4-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-5-yl]amino]phenyl]-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 is sourced from PubChem (CID 154930213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 154930213 — identifiers, structure, computed properties (public domain)
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