1-[3-[7-[3-(cyclohexylamino)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-(4-methoxypiperidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-[(1-methylpiperidin-4-yl)amino]propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-(3-pyrrolidin-1-ylpropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
C110H129F12N17O9 — CID 158030687
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[3-[7-[3-(cyclohexylamino)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-(4-methoxypiperidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-[(1-methylpiperidin-4-yl)amino]propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-(3-pyrrolidin-1-ylpropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
SMILESCN1CCC(NCCCON=Cc2ccn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)CC1.COC1CCN(CCCON=Cc2ccn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)CC1.O=C(CCC(F)(F)F)Cc1cccc(-c2cnc3cc(C=NOCCCN4CCCC4)ccn23)c1.O=C(CCC(F)(F)F)Cc1cccc(-c2cnc3cc(C=NOCCCNC4CCCCC4)ccn23)c1
InChIInChI=1S/C28H34F3N5O2.C28H33F3N4O3.C28H33F3N4O2.C26H29F3N4O2/c1-35-12-8-24(9-13-35)32-11-3-15-38-34-19-22-7-14-36-26(20-33-27(36)18-22)23-5-2-4-21(16-23)17-25(37)6-10-28(29,30)31;1-37-25-8-12-34(13-9-25)11-3-15-38-33-19-22-7-14-35-26(20-32-27(35)18-22)23-5-2-4-21(16-23)17-24(36)6-10-28(29,30)31;29-28(30,31)12-10-25(36)17-21-6-4-7-23(16-21)26-20-33-27-18-22(11-14-35(26)27)19-34-37-15-5-13-32-24-8-2-1-3-9-24;27-26(28,29)9-7-23(34)16-20-5-3-6-22(15-20)24-19-30-25-17-21(8-13-33(24)25)18-31-35-14-4-12-32-10-1-2-11-32/h2,4-5,7,14,16,18-20,24,32H,3,6,8-13,15,17H2,1H3;2,4-5,7,14,16,18-20,25H,3,6,8-13,15,17H2,1H3;4,6-7,11,14,16,18-20,24,32H,1-3,5,8-10,12-13,15,17H2;3,5-6,8,13,15,17-19H,1-2,4,7,9-12,14,16H2
InChIKeyFHDLOCXJESPBSL-UHFFFAOYSA-N
MW2061.33 g/mol
LogP21.60
Rot. Bonds47
About 1-[3-[7-[3-(cyclohexylamino)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-(4-methoxypiperidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-[(1-methylpiperidin-4-yl)amino]propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-(3-pyrrolidin-1-ylpropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one
1-[3-[7-[3-(cyclohexylamino)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-(4-methoxypiperidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-[(1-methylpiperidin-4-yl)amino]propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-(3-pyrrolidin-1-ylpropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one (PubChem CID 158030687) has the molecular formula C110H129F12N17O9 and a molecular weight of 2061.33 g/mol. Its IUPAC name is 1-[3-[7-[3-(cyclohexylamino)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-(4-methoxypiperidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-[(1-methylpiperidin-4-yl)amino]propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-(3-pyrrolidin-1-ylpropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one.
Molecular Properties
| Compound Name | 1-[3-[7-[3-(cyclohexylamino)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-(4-methoxypiperidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-[(1-methylpiperidin-4-yl)amino]propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-(3-pyrrolidin-1-ylpropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one |
|---|---|
| PubChem CID | 158030687 |
| Molecular Formula | C110H129F12N17O9 |
| Molecular Weight | 2061.33 g/mol |
| Exact Mass | 2060.00 |
| IUPAC Name | 1-[3-[7-[3-(cyclohexylamino)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-(4-methoxypiperidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-[(1-methylpiperidin-4-yl)amino]propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-(3-pyrrolidin-1-ylpropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one |
| SMILES | CN1CCC(NCCCON=Cc2ccn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)CC1.COC1CCN(CCCON=Cc2ccn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)CC1.O=C(CCC(F)(F)F)Cc1cccc(-c2cnc3cc(C=NOCCCN4CCCC4)ccn23)c1.O=C(CCC(F)(F)F)Cc1cccc(-c2cnc3cc(C=NOCCCNC4CCCCC4)ccn23)c1 |
| InChI | InChI=1S/C28H34F3N5O2.C28H33F3N4O3.C28H33F3N4O2.C26H29F3N4O2/c1-35-12-8-24(9-13-35)32-11-3-15-38-34-19-22-7-14-36-26(20-33-27(36)18-22)23-5-2-4-21(16-23)17-25(37)6-10-28(29,30)31;1-37-25-8-12-34(13-9-25)11-3-15-38-33-19-22-7-14-35-26(20-32-27(35)18-22)23-5-2-4-21(16-23)17-24(36)6-10-28(29,30)31;29-28(30,31)12-10-25(36)17-21-6-4-7-23(16-21)26-20-33-27-18-22(11-14-35(26)27)19-34-37-15-5-13-32-24-8-2-1-3-9-24;27-26(28,29)9-7-23(34)16-20-5-3-6-22(15-20)24-19-30-25-17-21(8-13-33(24)25)18-31-35-14-4-12-32-10-1-2-11-32/h2,4-5,7,14,16,18-20,24,32H,3,6,8-13,15,17H2,1H3;2,4-5,7,14,16,18-20,25H,3,6,8-13,15,17H2,1H3;4,6-7,11,14,16,18-20,24,32H,1-3,5,8-10,12-13,15,17H2;3,5-6,8,13,15,17-19H,1-2,4,7,9-12,14,16H2 |
| InChIKey | FHDLOCXJESPBSL-UHFFFAOYSA-N |
| XLogP | 21.60 |
| TPSA | 266.85 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 47 |
| Heavy Atoms | 148 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2061.33 |
| LogP ≤ 5 | 21.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 26 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1-[3-[7-[3-(cyclohexylamino)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-(4-methoxypiperidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-[(1-methylpiperidin-4-yl)amino]propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-(3-pyrrolidin-1-ylpropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?
The IUPAC name of 1-[3-[7-[3-(cyclohexylamino)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-(4-methoxypiperidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-[(1-methylpiperidin-4-yl)amino]propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-(3-pyrrolidin-1-ylpropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one (CID 158030687) is 1-[3-[7-[3-(cyclohexylamino)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-(4-methoxypiperidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-[(1-methylpiperidin-4-yl)amino]propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-(3-pyrrolidin-1-ylpropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one.
What is the SMILES notation for 1-[3-[7-[3-(cyclohexylamino)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-(4-methoxypiperidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-[(1-methylpiperidin-4-yl)amino]propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-(3-pyrrolidin-1-ylpropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?
The canonical SMILES for 1-[3-[7-[3-(cyclohexylamino)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-(4-methoxypiperidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-[(1-methylpiperidin-4-yl)amino]propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-(3-pyrrolidin-1-ylpropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one is CN1CCC(NCCCON=Cc2ccn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)CC1.COC1CCN(CCCON=Cc2ccn3c(-c4cccc(CC(=O)CCC(F)(F)F)c4)cnc3c2)CC1.O=C(CCC(F)(F)F)Cc1cccc(-c2cnc3cc(C=NOCCCN4CCCC4)ccn23)c1.O=C(CCC(F)(F)F)Cc1cccc(-c2cnc3cc(C=NOCCCNC4CCCCC4)ccn23)c1.
What is the InChIKey of 1-[3-[7-[3-(cyclohexylamino)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-(4-methoxypiperidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-[(1-methylpiperidin-4-yl)amino]propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-(3-pyrrolidin-1-ylpropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?
The InChIKey is FHDLOCXJESPBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O2.C28H33F3N4O3.C28H33F3N4O2.C26H29F3N4O2/c1-35-12-8-24(9-13-35)32-11-3-15-38-34-19-22-7-14-36-26(20-33-27(36)18-22)23-5-2-4-21(16-23)17-25(37)6-10-28(29,30)31;1-37-25-8-12-34(13-9-25)11-3-15-38-33-19-22-7-14-35-26(20-32-27(35)18-22)23-5-2-4-21(16-23)17-24(36)6-10-28(29,30)31;29-28(30,31)12-10-25(36)17-21-6-4-7-23(16-21)26-20-33-27-18-22(11-14-35(26)27)19-34-37-15-5-13-32-24-8-2-1-3-9-24;27-26(28,29)9-7-23(34)16-20-5-3-6-22(15-20)24-19-30-25-17-21(8-13-33(24)25)18-31-35-14-4-12-32-10-1-2-11-32/h2,4-5,7,14,16,18-20,24,32H,3,6,8-13,15,17H2,1H3;2,4-5,7,14,16,18-20,25H,3,6,8-13,15,17H2,1H3;4,6-7,11,14,16,18-20,24,32H,1-3,5,8-10,12-13,15,17H2;3,5-6,8,13,15,17-19H,1-2,4,7,9-12,14,16H2.
What are the key properties of 1-[3-[7-[3-(cyclohexylamino)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-(4-methoxypiperidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-[(1-methylpiperidin-4-yl)amino]propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-(3-pyrrolidin-1-ylpropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one?
1-[3-[7-[3-(cyclohexylamino)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-(4-methoxypiperidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-[(1-methylpiperidin-4-yl)amino]propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-(3-pyrrolidin-1-ylpropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one has a molecular weight of 2061.33 g/mol, XLogP of 21.60, 47 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[3-(cyclohexylamino)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-5,5,5-trifluoropentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-(4-methoxypiperidin-1-yl)propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-[3-[(1-methylpiperidin-4-yl)amino]propoxyiminomethyl]imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one;5,5,5-trifluoro-1-[3-[7-(3-pyrrolidin-1-ylpropoxyiminomethyl)imidazo[1,2-a]pyridin-3-yl]phenyl]pentan-2-one is sourced from PubChem (CID 158030687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158030687 — identifiers, structure, computed properties (public domain)
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