2-[4-[4-[1-hydroxy-3-[[4-[4-(methoxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propyl]-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
C52H40F9N11O4 — CID 171515750
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[4-[4-[1-hydroxy-3-[[4-[4-(methoxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propyl]-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCOCc1ccc(-c2cc(NCCC(O)c3ccc(-c4cc(N5Cc6c(cccc6C(F)(F)F)C5=O)nc(C(F)(F)F)c4)c(-c4nncn4C)c3)nc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)c(-c2nncn2C)c1
InChIInChI=1S/C52H40F9N11O4/c1-69-25-63-67-46(69)35-16-27(24-76-3)10-12-31(35)30-19-43(66-45(21-30)72-23-38-34(49(72)75)7-5-9-40(38)51(56,57)58)62-15-14-41(73)28-11-13-32(36(17-28)47-68-64-26-70(47)2)29-18-42(52(59,60)61)65-44(20-29)71-22-37-33(48(71)74)6-4-8-39(37)50(53,54)55/h4-13,16-21,25-26,41,73H,14-15,22-24H2,1-3H3,(H,62,66)
InChIKeyYTXNXGYOHACNDR-UHFFFAOYSA-N
MW1053.95 g/mol
LogP10.46
Rot. Bonds13
About 2-[4-[4-[1-hydroxy-3-[[4-[4-(methoxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propyl]-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
2-[4-[4-[1-hydroxy-3-[[4-[4-(methoxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propyl]-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 171515750) has the molecular formula C52H40F9N11O4 and a molecular weight of 1053.95 g/mol. Its IUPAC name is 2-[4-[4-[1-hydroxy-3-[[4-[4-(methoxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propyl]-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
Molecular Properties
| Compound Name | 2-[4-[4-[1-hydroxy-3-[[4-[4-(methoxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propyl]-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one |
|---|---|
| PubChem CID | 171515750 |
| Molecular Formula | C52H40F9N11O4 |
| Molecular Weight | 1053.95 g/mol |
| Exact Mass | 1053.31 |
| IUPAC Name | 2-[4-[4-[1-hydroxy-3-[[4-[4-(methoxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propyl]-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one |
| SMILES | COCc1ccc(-c2cc(NCCC(O)c3ccc(-c4cc(N5Cc6c(cccc6C(F)(F)F)C5=O)nc(C(F)(F)F)c4)c(-c4nncn4C)c3)nc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)c(-c2nncn2C)c1 |
| InChI | InChI=1S/C52H40F9N11O4/c1-69-25-63-67-46(69)35-16-27(24-76-3)10-12-31(35)30-19-43(66-45(21-30)72-23-38-34(49(72)75)7-5-9-40(38)51(56,57)58)62-15-14-41(73)28-11-13-32(36(17-28)47-68-64-26-70(47)2)29-18-42(52(59,60)61)65-44(20-29)71-22-37-33(48(71)74)6-4-8-39(37)50(53,54)55/h4-13,16-21,25-26,41,73H,14-15,22-24H2,1-3H3,(H,62,66) |
| InChIKey | YTXNXGYOHACNDR-UHFFFAOYSA-N |
| XLogP | 10.46 |
| TPSA | 169.31 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 76 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1053.95 |
| LogP ≤ 5 | 10.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of 2-[4-[4-[1-hydroxy-3-[[4-[4-(methoxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propyl]-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[4-[4-[1-hydroxy-3-[[4-[4-(methoxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propyl]-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 171515750) is 2-[4-[4-[1-hydroxy-3-[[4-[4-(methoxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propyl]-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-[4-[1-hydroxy-3-[[4-[4-(methoxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propyl]-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[4-[4-[1-hydroxy-3-[[4-[4-(methoxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propyl]-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is COCc1ccc(-c2cc(NCCC(O)c3ccc(-c4cc(N5Cc6c(cccc6C(F)(F)F)C5=O)nc(C(F)(F)F)c4)c(-c4nncn4C)c3)nc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)c(-c2nncn2C)c1.
What is the InChIKey of 2-[4-[4-[1-hydroxy-3-[[4-[4-(methoxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propyl]-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is YTXNXGYOHACNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40F9N11O4/c1-69-25-63-67-46(69)35-16-27(24-76-3)10-12-31(35)30-19-43(66-45(21-30)72-23-38-34(49(72)75)7-5-9-40(38)51(56,57)58)62-15-14-41(73)28-11-13-32(36(17-28)47-68-64-26-70(47)2)29-18-42(52(59,60)61)65-44(20-29)71-22-37-33(48(71)74)6-4-8-39(37)50(53,54)55/h4-13,16-21,25-26,41,73H,14-15,22-24H2,1-3H3,(H,62,66).
What are the key properties of 2-[4-[4-[1-hydroxy-3-[[4-[4-(methoxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propyl]-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[4-[4-[1-hydroxy-3-[[4-[4-(methoxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propyl]-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 1053.95 g/mol, XLogP of 10.46, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1-hydroxy-3-[[4-[4-(methoxymethyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propyl]-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 171515750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 171515750 — identifiers, structure, computed properties (public domain)
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