(4R)-4-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one
C31H23F8N3O2 — CID 147895921
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(4R)-4-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one
SMILESO=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(OC(F)F)cc1)Cn1nc(C(F)F)c2c1C(F)(F)C1CC21
InChIInChI=1S/C31H23F8N3O2/c32-18-9-15(10-19(33)12-18)8-17(26-22(2-1-7-40-26)16-3-5-21(6-4-16)44-30(36)37)11-20(43)14-42-28-25(27(41-42)29(34)35)23-13-24(23)31(28,38)39/h1-7,9-10,12,17,23-24,29-30H,8,11,13-14H2/t17-,23?,24?/m1/s1
InChIKeyIDHMXVFLEQBWAI-ZPSAWSNLSA-N
MW621.53 g/mol
LogP7.96
Rot. Bonds11
About (4R)-4-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one
(4R)-4-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one (PubChem CID 147895921) has the molecular formula C31H23F8N3O2 and a molecular weight of 621.53 g/mol. Its IUPAC name is (4R)-4-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one.
Molecular Properties
| Compound Name | (4R)-4-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one |
|---|---|
| PubChem CID | 147895921 |
| Molecular Formula | C31H23F8N3O2 |
| Molecular Weight | 621.53 g/mol |
| Exact Mass | 621.17 |
| IUPAC Name | (4R)-4-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one |
| SMILES | O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(OC(F)F)cc1)Cn1nc(C(F)F)c2c1C(F)(F)C1CC21 |
| InChI | InChI=1S/C31H23F8N3O2/c32-18-9-15(10-19(33)12-18)8-17(26-22(2-1-7-40-26)16-3-5-21(6-4-16)44-30(36)37)11-20(43)14-42-28-25(27(41-42)29(34)35)23-13-24(23)31(28,38)39/h1-7,9-10,12,17,23-24,29-30H,8,11,13-14H2/t17-,23?,24?/m1/s1 |
| InChIKey | IDHMXVFLEQBWAI-ZPSAWSNLSA-N |
| XLogP | 7.96 |
| TPSA | 57.01 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 5 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 44 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 621.53 |
| LogP ≤ 5 | 7.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Frequently Asked Questions
What is the IUPAC name of (4R)-4-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one?
The IUPAC name of (4R)-4-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one (CID 147895921) is (4R)-4-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one.
What is the SMILES notation for (4R)-4-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one?
The canonical SMILES for (4R)-4-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one is O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(OC(F)F)cc1)Cn1nc(C(F)F)c2c1C(F)(F)C1CC21.
What is the InChIKey of (4R)-4-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one?
The InChIKey is IDHMXVFLEQBWAI-ZPSAWSNLSA-N. The full InChI is InChI=1S/C31H23F8N3O2/c32-18-9-15(10-19(33)12-18)8-17(26-22(2-1-7-40-26)16-3-5-21(6-4-16)44-30(36)37)11-20(43)14-42-28-25(27(41-42)29(34)35)23-13-24(23)31(28,38)39/h1-7,9-10,12,17,23-24,29-30H,8,11,13-14H2/t17-,23?,24?/m1/s1.
What are the key properties of (4R)-4-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one?
(4R)-4-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one has a molecular weight of 621.53 g/mol, XLogP of 7.96, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-[4-(difluoromethoxy)phenyl]-2-pyridinyl]-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one is sourced from PubChem (CID 147895921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 147895921 — identifiers, structure, computed properties (public domain)
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