2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone
C95H100F4N16O5S2 — CID 157370391
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone
SMILESCN(C)Cc1ccc2c(c1)CN(C(=O)Cc1nn(-c3ccc(F)cc3)cc1N)C2.Cc1ccc(-c2ccc(N)c(CC(=O)N3Cc4ccc(CN(C)C)cc4C3)n2)s1.Nc1ccc(-c2ccc(F)cc2)nc1CC(=O)N1Cc2ccc(C3CCOCC3)cc2C1.Nc1ccc(-c2cccs2)nc1CC(=O)N1Cc2ccc(CN3CCC(F)(F)C3)cc2C1
InChIInChI=1S/C26H26FN3O2.C24H24F2N4OS.C23H26N4OS.C22H24FN5O/c27-22-5-3-18(4-6-22)24-8-7-23(28)25(29-24)14-26(31)30-15-20-2-1-19(13-21(20)16-30)17-9-11-32-12-10-17;25-24(26)7-8-29(15-24)12-16-3-4-17-13-30(14-18(17)10-16)23(31)11-21-19(27)5-6-20(28-21)22-2-1-9-32-22;1-15-4-9-22(29-15)20-8-7-19(24)21(25-20)11-23(28)27-13-17-6-5-16(12-26(2)3)10-18(17)14-27;1-26(2)11-15-3-4-16-12-27(13-17(16)9-15)22(29)10-21-20(24)14-28(25-21)19-7-5-18(23)6-8-19/h1-8,13,17H,9-12,14-16,28H2;1-6,9-10H,7-8,11-15,27H2;4-10H,11-14,24H2,1-3H3;3-9,14H,10-13,24H2,1-2H3
InChIKeyBJRPYAIYKITSQW-UHFFFAOYSA-N
MW1686.08 g/mol
LogP15.35
Rot. Bonds19
About 2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone
2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone (PubChem CID 157370391) has the molecular formula C95H100F4N16O5S2 and a molecular weight of 1686.08 g/mol. Its IUPAC name is 2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone.
Molecular Properties
| Compound Name | 2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone |
|---|---|
| PubChem CID | 157370391 |
| Molecular Formula | C95H100F4N16O5S2 |
| Molecular Weight | 1686.08 g/mol |
| Exact Mass | 1684.74 |
| IUPAC Name | 2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone |
| SMILES | CN(C)Cc1ccc2c(c1)CN(C(=O)Cc1nn(-c3ccc(F)cc3)cc1N)C2.Cc1ccc(-c2ccc(N)c(CC(=O)N3Cc4ccc(CN(C)C)cc4C3)n2)s1.Nc1ccc(-c2ccc(F)cc2)nc1CC(=O)N1Cc2ccc(C3CCOCC3)cc2C1.Nc1ccc(-c2cccs2)nc1CC(=O)N1Cc2ccc(CN3CCC(F)(F)C3)cc2C1 |
| InChI | InChI=1S/C26H26FN3O2.C24H24F2N4OS.C23H26N4OS.C22H24FN5O/c27-22-5-3-18(4-6-22)24-8-7-23(28)25(29-24)14-26(31)30-15-20-2-1-19(13-21(20)16-30)17-9-11-32-12-10-17;25-24(26)7-8-29(15-24)12-16-3-4-17-13-30(14-18(17)10-16)23(31)11-21-19(27)5-6-20(28-21)22-2-1-9-32-22;1-15-4-9-22(29-15)20-8-7-19(24)21(25-20)11-23(28)27-13-17-6-5-16(12-26(2)3)10-18(17)14-27;1-26(2)11-15-3-4-16-12-27(13-17(16)9-15)22(29)10-21-20(24)14-28(25-21)19-7-5-18(23)6-8-19/h1-8,13,17H,9-12,14-16,28H2;1-6,9-10H,7-8,11-15,27H2;4-10H,11-14,24H2,1-3H3;3-9,14H,10-13,24H2,1-2H3 |
| InChIKey | BJRPYAIYKITSQW-UHFFFAOYSA-N |
| XLogP | 15.35 |
| TPSA | 260.76 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 122 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1686.08 |
| LogP ≤ 5 | 15.35 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 19 |
Frequently Asked Questions
What is the IUPAC name of 2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone?
The IUPAC name of 2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone (CID 157370391) is 2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone.
What is the SMILES notation for 2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone?
The canonical SMILES for 2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone is CN(C)Cc1ccc2c(c1)CN(C(=O)Cc1nn(-c3ccc(F)cc3)cc1N)C2.Cc1ccc(-c2ccc(N)c(CC(=O)N3Cc4ccc(CN(C)C)cc4C3)n2)s1.Nc1ccc(-c2ccc(F)cc2)nc1CC(=O)N1Cc2ccc(C3CCOCC3)cc2C1.Nc1ccc(-c2cccs2)nc1CC(=O)N1Cc2ccc(CN3CCC(F)(F)C3)cc2C1.
What is the InChIKey of 2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone?
The InChIKey is BJRPYAIYKITSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2.C24H24F2N4OS.C23H26N4OS.C22H24FN5O/c27-22-5-3-18(4-6-22)24-8-7-23(28)25(29-24)14-26(31)30-15-20-2-1-19(13-21(20)16-30)17-9-11-32-12-10-17;25-24(26)7-8-29(15-24)12-16-3-4-17-13-30(14-18(17)10-16)23(31)11-21-19(27)5-6-20(28-21)22-2-1-9-32-22;1-15-4-9-22(29-15)20-8-7-19(24)21(25-20)11-23(28)27-13-17-6-5-16(12-26(2)3)10-18(17)14-27;1-26(2)11-15-3-4-16-12-27(13-17(16)9-15)22(29)10-21-20(24)14-28(25-21)19-7-5-18(23)6-8-19/h1-8,13,17H,9-12,14-16,28H2;1-6,9-10H,7-8,11-15,27H2;4-10H,11-14,24H2,1-3H3;3-9,14H,10-13,24H2,1-2H3.
What are the key properties of 2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone?
2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone has a molecular weight of 1686.08 g/mol, XLogP of 15.35, 19 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-1-(4-fluorophenyl)pyrazol-3-yl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(4-fluorophenyl)-2-pyridinyl]-1-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]ethanone;2-[3-amino-6-(5-methylthiophen-2-yl)-2-pyridinyl]-1-[5-[(dimethylamino)methyl]-1,3-dihydroisoindol-2-yl]ethanone;2-(3-amino-6-thiophen-2-yl-2-pyridinyl)-1-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]ethanone is sourced from PubChem (CID 157370391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157370391 — identifiers, structure, computed properties (public domain)
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