9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one
C26H20F6N6O2 — CID 156621368
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one
SMILESCC(F)(F)CN1Cc2cc(C(F)(F)F)ncc2-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(c23)C1=O
InChIInChI=1S/C26H20F6N6O2/c1-25(28,29)11-37-10-13-6-20(26(30,31)32)33-7-15(13)17-9-35-24(38-12-36-21(22(17)38)23(37)39)34-8-16-14-4-5-40-19(14)3-2-18(16)27/h2-3,6-7,9,12H,4-5,8,10-11H2,1H3,(H,34,35)
InChIKeyVDAXDVLAEBLTFM-UHFFFAOYSA-N
MW562.47 g/mol
LogP5.11
Rot. Bonds5
About 9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one
9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one (PubChem CID 156621368) has the molecular formula C26H20F6N6O2 and a molecular weight of 562.47 g/mol. Its IUPAC name is 9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one.
Molecular Properties
| Compound Name | 9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one |
|---|---|
| PubChem CID | 156621368 |
| Molecular Formula | C26H20F6N6O2 |
| Molecular Weight | 562.47 g/mol |
| Exact Mass | 562.16 |
| IUPAC Name | 9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one |
| SMILES | CC(F)(F)CN1Cc2cc(C(F)(F)F)ncc2-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(c23)C1=O |
| InChI | InChI=1S/C26H20F6N6O2/c1-25(28,29)11-37-10-13-6-20(26(30,31)32)33-7-15(13)17-9-35-24(38-12-36-21(22(17)38)23(37)39)34-8-16-14-4-5-40-19(14)3-2-18(16)27/h2-3,6-7,9,12H,4-5,8,10-11H2,1H3,(H,34,35) |
| InChIKey | VDAXDVLAEBLTFM-UHFFFAOYSA-N |
| XLogP | 5.11 |
| TPSA | 84.65 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 40 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 562.47 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Frequently Asked Questions
What is the IUPAC name of 9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one?
The IUPAC name of 9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one (CID 156621368) is 9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one.
What is the SMILES notation for 9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one?
The canonical SMILES for 9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one is CC(F)(F)CN1Cc2cc(C(F)(F)F)ncc2-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(c23)C1=O.
What is the InChIKey of 9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one?
The InChIKey is VDAXDVLAEBLTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N6O2/c1-25(28,29)11-37-10-13-6-20(26(30,31)32)33-7-15(13)17-9-35-24(38-12-36-21(22(17)38)23(37)39)34-8-16-14-4-5-40-19(14)3-2-18(16)27/h2-3,6-7,9,12H,4-5,8,10-11H2,1H3,(H,34,35).
What are the key properties of 9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one?
9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one has a molecular weight of 562.47 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one is sourced from PubChem (CID 156621368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156621368 — identifiers, structure, computed properties (public domain)
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