About [7-(aminomethyl)-6-(2-chloro-4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;ethyl formate
[7-(aminomethyl)-6-(2-chloro-4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;ethyl formate (PubChem CID 143550647) has the molecular formula C23H27ClFN5O3
and a molecular weight of 475.95 g/mol. Its IUPAC name is [7-(aminomethyl)-6-(2-chloro-4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;ethyl formate.
Molecular Properties
| Compound Name | [7-(aminomethyl)-6-(2-chloro-4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;ethyl formate |
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| PubChem CID | 143550647 |
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| Molecular Formula | C23H27ClFN5O3 |
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| Molecular Weight | 475.95 g/mol |
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| Exact Mass | 475.18 |
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| IUPAC Name | [7-(aminomethyl)-6-(2-chloro-4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;ethyl formate |
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| SMILES | CCOC=O.CN1CCN(C(=O)c2cnc3cc(CN)c(-c4ccc(F)cc4Cl)cn23)CC1 |
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| InChI | InChI=1S/C20H21ClFN5O.C3H6O2/c1-25-4-6-26(7-5-25)20(28)18-11-24-19-8-13(10-23)16(12-27(18)19)15-3-2-14(22)9-17(15)21;1-2-5-3-4/h2-3,8-9,11-12H,4-7,10,23H2,1H3;3H,2H2,1H3 |
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| InChIKey | UASDIBKMKJLMMH-UHFFFAOYSA-N |
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| XLogP | 2.82 |
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| TPSA | 93.17 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 475.95 |
| LogP ≤ 5 | 2.82 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [7-(aminomethyl)-6-(2-chloro-4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;ethyl formate?
The IUPAC name of [7-(aminomethyl)-6-(2-chloro-4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;ethyl formate (CID 143550647) is [7-(aminomethyl)-6-(2-chloro-4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;ethyl formate.
What is the SMILES notation for [7-(aminomethyl)-6-(2-chloro-4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;ethyl formate?
The canonical SMILES for [7-(aminomethyl)-6-(2-chloro-4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;ethyl formate is CCOC=O.CN1CCN(C(=O)c2cnc3cc(CN)c(-c4ccc(F)cc4Cl)cn23)CC1.
What is the InChIKey of [7-(aminomethyl)-6-(2-chloro-4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;ethyl formate?
The InChIKey is UASDIBKMKJLMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN5O.C3H6O2/c1-25-4-6-26(7-5-25)20(28)18-11-24-19-8-13(10-23)16(12-27(18)19)15-3-2-14(22)9-17(15)21;1-2-5-3-4/h2-3,8-9,11-12H,4-7,10,23H2,1H3;3H,2H2,1H3.
What are the key properties of [7-(aminomethyl)-6-(2-chloro-4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;ethyl formate?
[7-(aminomethyl)-6-(2-chloro-4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;ethyl formate has a molecular weight of 475.95 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(aminomethyl)-6-(2-chloro-4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone;ethyl formate is sourced from PubChem (CID 143550647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).