1-[3,5-difluoro-4-[(5-isoquinolin-1-yl-4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(4-methyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-quinolin-2-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone
C107H78F10N30O12S — CID 161197881
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[3,5-difluoro-4-[(5-isoquinolin-1-yl-4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(4-methyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-quinolin-2-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone
SMILESCn1c(Cc2c(F)cc(C(=O)CO)cc2F)nnc1-c1nccc2ccccc12.Cn1c(Sc2c(F)cc(C(=O)CO)cc2F)nnc1-c1ccc2ccccc2n1.O=C(CO)c1cc(F)c(Cn2nnc(-c3ccc4ccccc4n3)n2)c(F)c1.O=C(CO)c1cc(F)c(Cn2nnnc2-c2nccc3ccccc23)c(F)c1.O=C(CO)c1cc(F)c(Cn2nnnc2-c2ncccn2)c(F)c1.O=C(CO)c1ccc(Cn2nnc(-c3ncccn3)n2)cc1
InChIInChI=1S/C21H16F2N4O2.C20H14F2N4O2S.2C19H13F2N5O2.C14H10F2N6O2.C14H12N6O2/c1-27-19(10-15-16(22)8-13(9-17(15)23)18(29)11-28)25-26-21(27)20-14-5-3-2-4-12(14)6-7-24-20;1-26-19(16-7-6-11-4-2-3-5-15(11)23-16)24-25-20(26)29-18-13(21)8-12(9-14(18)22)17(28)10-27;20-14-7-12(18(28)10-27)8-15(21)13(14)9-26-24-19(23-25-26)17-6-5-11-3-1-2-4-16(11)22-17;20-15-7-12(17(28)10-27)8-16(21)14(15)9-26-19(23-24-25-26)18-13-4-2-1-3-11(13)5-6-22-18;15-10-4-8(12(24)7-23)5-11(16)9(10)6-22-14(19-20-21-22)13-17-2-1-3-18-13;21-9-12(22)11-4-2-10(3-5-11)8-20-18-14(17-19-20)13-15-6-1-7-16-13/h2-9,28H,10-11H2,1H3;2-9,27H,10H2,1H3;2*1-8,27H,9-10H2;1-5,23H,6-7H2;1-7,21H,8-9H2
InChIKeyUUOYQJKNGZSOSS-UHFFFAOYSA-N
MW2198.05 g/mol
LogP12.47
Rot. Bonds30
About 1-[3,5-difluoro-4-[(5-isoquinolin-1-yl-4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(4-methyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-quinolin-2-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone
1-[3,5-difluoro-4-[(5-isoquinolin-1-yl-4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(4-methyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-quinolin-2-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone (PubChem CID 161197881) has the molecular formula C107H78F10N30O12S and a molecular weight of 2198.05 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-[(5-isoquinolin-1-yl-4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(4-methyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-quinolin-2-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone.
Molecular Properties
| Compound Name | 1-[3,5-difluoro-4-[(5-isoquinolin-1-yl-4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(4-methyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-quinolin-2-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone |
|---|---|
| PubChem CID | 161197881 |
| Molecular Formula | C107H78F10N30O12S |
| Molecular Weight | 2198.05 g/mol |
| Exact Mass | 2196.60 |
| IUPAC Name | 1-[3,5-difluoro-4-[(5-isoquinolin-1-yl-4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(4-methyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-quinolin-2-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone |
| SMILES | Cn1c(Cc2c(F)cc(C(=O)CO)cc2F)nnc1-c1nccc2ccccc12.Cn1c(Sc2c(F)cc(C(=O)CO)cc2F)nnc1-c1ccc2ccccc2n1.O=C(CO)c1cc(F)c(Cn2nnc(-c3ccc4ccccc4n3)n2)c(F)c1.O=C(CO)c1cc(F)c(Cn2nnnc2-c2nccc3ccccc23)c(F)c1.O=C(CO)c1cc(F)c(Cn2nnnc2-c2ncccn2)c(F)c1.O=C(CO)c1ccc(Cn2nnc(-c3ncccn3)n2)cc1 |
| InChI | InChI=1S/C21H16F2N4O2.C20H14F2N4O2S.2C19H13F2N5O2.C14H10F2N6O2.C14H12N6O2/c1-27-19(10-15-16(22)8-13(9-17(15)23)18(29)11-28)25-26-21(27)20-14-5-3-2-4-12(14)6-7-24-20;1-26-19(16-7-6-11-4-2-3-5-15(11)23-16)24-25-20(26)29-18-13(21)8-12(9-14(18)22)17(28)10-27;20-14-7-12(18(28)10-27)8-15(21)13(14)9-26-24-19(23-25-26)17-6-5-11-3-1-2-4-16(11)22-17;20-15-7-12(17(28)10-27)8-16(21)14(15)9-26-19(23-24-25-26)18-13-4-2-1-3-11(13)5-6-22-18;15-10-4-8(12(24)7-23)5-11(16)9(10)6-22-14(19-20-21-22)13-17-2-1-3-18-13;21-9-12(22)11-4-2-10(3-5-11)8-20-18-14(17-19-20)13-15-6-1-7-16-13/h2-9,28H,10-11H2,1H3;2-9,27H,10H2,1H3;2*1-8,27H,9-10H2;1-5,23H,6-7H2;1-7,21H,8-9H2 |
| InChIKey | UUOYQJKNGZSOSS-UHFFFAOYSA-N |
| XLogP | 12.47 |
| TPSA | 562.74 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 160 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2198.05 |
| LogP ≤ 5 | 12.47 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 43 |
Frequently Asked Questions
What is the IUPAC name of 1-[3,5-difluoro-4-[(5-isoquinolin-1-yl-4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(4-methyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-quinolin-2-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone?
The IUPAC name of 1-[3,5-difluoro-4-[(5-isoquinolin-1-yl-4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(4-methyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-quinolin-2-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone (CID 161197881) is 1-[3,5-difluoro-4-[(5-isoquinolin-1-yl-4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(4-methyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-quinolin-2-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone.
What is the SMILES notation for 1-[3,5-difluoro-4-[(5-isoquinolin-1-yl-4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(4-methyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-quinolin-2-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone?
The canonical SMILES for 1-[3,5-difluoro-4-[(5-isoquinolin-1-yl-4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(4-methyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-quinolin-2-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone is Cn1c(Cc2c(F)cc(C(=O)CO)cc2F)nnc1-c1nccc2ccccc12.Cn1c(Sc2c(F)cc(C(=O)CO)cc2F)nnc1-c1ccc2ccccc2n1.O=C(CO)c1cc(F)c(Cn2nnc(-c3ccc4ccccc4n3)n2)c(F)c1.O=C(CO)c1cc(F)c(Cn2nnnc2-c2nccc3ccccc23)c(F)c1.O=C(CO)c1cc(F)c(Cn2nnnc2-c2ncccn2)c(F)c1.O=C(CO)c1ccc(Cn2nnc(-c3ncccn3)n2)cc1.
What is the InChIKey of 1-[3,5-difluoro-4-[(5-isoquinolin-1-yl-4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(4-methyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-quinolin-2-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone?
The InChIKey is UUOYQJKNGZSOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O2.C20H14F2N4O2S.2C19H13F2N5O2.C14H10F2N6O2.C14H12N6O2/c1-27-19(10-15-16(22)8-13(9-17(15)23)18(29)11-28)25-26-21(27)20-14-5-3-2-4-12(14)6-7-24-20;1-26-19(16-7-6-11-4-2-3-5-15(11)23-16)24-25-20(26)29-18-13(21)8-12(9-14(18)22)17(28)10-27;20-14-7-12(18(28)10-27)8-15(21)13(14)9-26-24-19(23-25-26)17-6-5-11-3-1-2-4-16(11)22-17;20-15-7-12(17(28)10-27)8-16(21)14(15)9-26-19(23-24-25-26)18-13-4-2-1-3-11(13)5-6-22-18;15-10-4-8(12(24)7-23)5-11(16)9(10)6-22-14(19-20-21-22)13-17-2-1-3-18-13;21-9-12(22)11-4-2-10(3-5-11)8-20-18-14(17-19-20)13-15-6-1-7-16-13/h2-9,28H,10-11H2,1H3;2-9,27H,10H2,1H3;2*1-8,27H,9-10H2;1-5,23H,6-7H2;1-7,21H,8-9H2.
What are the key properties of 1-[3,5-difluoro-4-[(5-isoquinolin-1-yl-4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(4-methyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-quinolin-2-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone?
1-[3,5-difluoro-4-[(5-isoquinolin-1-yl-4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(4-methyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-quinolin-2-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone has a molecular weight of 2198.05 g/mol, XLogP of 12.47, 30 rotatable bonds, 6 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-[(5-isoquinolin-1-yl-4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-isoquinolin-1-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(4-methyl-5-quinolin-2-yl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-pyrimidin-2-yltetrazol-1-yl)methyl]phenyl]-2-hydroxyethanone;1-[3,5-difluoro-4-[(5-quinolin-2-yltetrazol-2-yl)methyl]phenyl]-2-hydroxyethanone;2-hydroxy-1-[4-[(5-pyrimidin-2-yltetrazol-2-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 161197881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161197881 — identifiers, structure, computed properties (public domain)
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