1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)propan-1-one;3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]propan-1-one
C100H100ClF9N14O5S — CID 158426885
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)propan-1-one;3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]propan-1-one
SMILESCCc1nc2ccc(Cl)cn2c1C(=O)CCc1ccc(N2CCSCC2)c(F)c1.Cc1ccn2c(C(=O)CCc3ccc(N4CCCN(c5ccc(C(F)(F)F)cc5)CC4)c(F)c3)c(C)nc2c1.Cc1ccn2c(C(=O)CCc3ccc(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)c(F)c3)c(C)nc2c1.Cc1ccn2c(C(=O)CCc3ccc4c(c3)CCO4)c(C)nc2c1
InChIInChI=1S/C30H30F4N4O.C28H27F4N5O.C22H23ClFN3OS.C20H20N2O2/c1-20-12-15-38-28(18-20)35-21(2)29(38)27(39)11-5-22-4-10-26(25(31)19-22)37-14-3-13-36(16-17-37)24-8-6-23(7-9-24)30(32,33)34;1-18-9-10-37-26(15-18)34-19(2)27(37)24(38)7-4-20-3-6-23(22(29)16-20)35-11-13-36(14-12-35)25-8-5-21(17-33-25)28(30,31)32;1-2-18-22(27-14-16(23)5-8-21(27)25-18)20(28)7-4-15-3-6-19(17(24)13-15)26-9-11-29-12-10-26;1-13-7-9-22-19(11-13)21-14(2)20(22)17(23)5-3-15-4-6-18-16(12-15)8-10-24-18/h4,6-10,12,15,18-19H,3,5,11,13-14,16-17H2,1-2H3;3,5-6,8-10,15-17H,4,7,11-14H2,1-2H3;3,5-6,8,13-14H,2,4,7,9-12H2,1H3;4,6-7,9,11-12H,3,5,8,10H2,1-2H3
InChIKeyHBDUIYXTCMESPO-UHFFFAOYSA-N
MW1816.49 g/mol
LogP21.05
Rot. Bonds22
About 1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)propan-1-one;3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]propan-1-one
1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)propan-1-one;3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]propan-1-one (PubChem CID 158426885) has the molecular formula C100H100ClF9N14O5S and a molecular weight of 1816.49 g/mol. Its IUPAC name is 1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)propan-1-one;3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]propan-1-one.
Molecular Properties
| Compound Name | 1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)propan-1-one;3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]propan-1-one |
|---|---|
| PubChem CID | 158426885 |
| Molecular Formula | C100H100ClF9N14O5S |
| Molecular Weight | 1816.49 g/mol |
| Exact Mass | 1814.73 |
| IUPAC Name | 1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)propan-1-one;3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]propan-1-one |
| SMILES | CCc1nc2ccc(Cl)cn2c1C(=O)CCc1ccc(N2CCSCC2)c(F)c1.Cc1ccn2c(C(=O)CCc3ccc(N4CCCN(c5ccc(C(F)(F)F)cc5)CC4)c(F)c3)c(C)nc2c1.Cc1ccn2c(C(=O)CCc3ccc(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)c(F)c3)c(C)nc2c1.Cc1ccn2c(C(=O)CCc3ccc4c(c3)CCO4)c(C)nc2c1 |
| InChI | InChI=1S/C30H30F4N4O.C28H27F4N5O.C22H23ClFN3OS.C20H20N2O2/c1-20-12-15-38-28(18-20)35-21(2)29(38)27(39)11-5-22-4-10-26(25(31)19-22)37-14-3-13-36(16-17-37)24-8-6-23(7-9-24)30(32,33)34;1-18-9-10-37-26(15-18)34-19(2)27(37)24(38)7-4-20-3-6-23(22(29)16-20)35-11-13-36(14-12-35)25-8-5-21(17-33-25)28(30,31)32;1-2-18-22(27-14-16(23)5-8-21(27)25-18)20(28)7-4-15-3-6-19(17(24)13-15)26-9-11-29-12-10-26;1-13-7-9-22-19(11-13)21-14(2)20(22)17(23)5-3-15-4-6-18-16(12-15)8-10-24-18/h4,6-10,12,15,18-19H,3,5,11,13-14,16-17H2,1-2H3;3,5-6,8-10,15-17H,4,7,11-14H2,1-2H3;3,5-6,8,13-14H,2,4,7,9-12H2,1H3;4,6-7,9,11-12H,3,5,8,10H2,1-2H3 |
| InChIKey | HBDUIYXTCMESPO-UHFFFAOYSA-N |
| XLogP | 21.05 |
| TPSA | 175.80 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 130 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1816.49 |
| LogP ≤ 5 | 21.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
Frequently Asked Questions
What is the IUPAC name of 1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)propan-1-one;3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]propan-1-one?
The IUPAC name of 1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)propan-1-one;3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]propan-1-one (CID 158426885) is 1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)propan-1-one;3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)propan-1-one;3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]propan-1-one?
The canonical SMILES for 1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)propan-1-one;3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]propan-1-one is CCc1nc2ccc(Cl)cn2c1C(=O)CCc1ccc(N2CCSCC2)c(F)c1.Cc1ccn2c(C(=O)CCc3ccc(N4CCCN(c5ccc(C(F)(F)F)cc5)CC4)c(F)c3)c(C)nc2c1.Cc1ccn2c(C(=O)CCc3ccc(N4CCN(c5ccc(C(F)(F)F)cn5)CC4)c(F)c3)c(C)nc2c1.Cc1ccn2c(C(=O)CCc3ccc4c(c3)CCO4)c(C)nc2c1.
What is the InChIKey of 1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)propan-1-one;3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]propan-1-one?
The InChIKey is HBDUIYXTCMESPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4N4O.C28H27F4N5O.C22H23ClFN3OS.C20H20N2O2/c1-20-12-15-38-28(18-20)35-21(2)29(38)27(39)11-5-22-4-10-26(25(31)19-22)37-14-3-13-36(16-17-37)24-8-6-23(7-9-24)30(32,33)34;1-18-9-10-37-26(15-18)34-19(2)27(37)24(38)7-4-20-3-6-23(22(29)16-20)35-11-13-36(14-12-35)25-8-5-21(17-33-25)28(30,31)32;1-2-18-22(27-14-16(23)5-8-21(27)25-18)20(28)7-4-15-3-6-19(17(24)13-15)26-9-11-29-12-10-26;1-13-7-9-22-19(11-13)21-14(2)20(22)17(23)5-3-15-4-6-18-16(12-15)8-10-24-18/h4,6-10,12,15,18-19H,3,5,11,13-14,16-17H2,1-2H3;3,5-6,8-10,15-17H,4,7,11-14H2,1-2H3;3,5-6,8,13-14H,2,4,7,9-12H2,1H3;4,6-7,9,11-12H,3,5,8,10H2,1-2H3.
What are the key properties of 1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)propan-1-one;3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]propan-1-one?
1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)propan-1-one;3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]propan-1-one has a molecular weight of 1816.49 g/mol, XLogP of 21.05, 22 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)propan-1-one;3-(2,3-dihydro-1-benzofuran-5-yl)-1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phenyl]propan-1-one is sourced from PubChem (CID 158426885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158426885 — identifiers, structure, computed properties (public domain)
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