About 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[5-(3-isocyanopropylsulfanyl)thiophen-2-yl]imidazo[1,2-a]pyridine
6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[5-(3-isocyanopropylsulfanyl)thiophen-2-yl]imidazo[1,2-a]pyridine (PubChem CID 23537394) has the molecular formula C43H32FN5S2
and a molecular weight of 701.90 g/mol. Its IUPAC name is 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[5-(3-isocyanopropylsulfanyl)thiophen-2-yl]imidazo[1,2-a]pyridine.
Molecular Properties
| Compound Name | 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[5-(3-isocyanopropylsulfanyl)thiophen-2-yl]imidazo[1,2-a]pyridine |
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| PubChem CID | 23537394 |
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| Molecular Formula | C43H32FN5S2 |
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| Molecular Weight | 701.90 g/mol |
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| Exact Mass | 701.21 |
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| IUPAC Name | 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[5-(3-isocyanopropylsulfanyl)thiophen-2-yl]imidazo[1,2-a]pyridine |
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| SMILES | [C-]#[N+]CCCSc1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cn23)s1 |
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| InChI | InChI=1S/C43H32FN5S2/c1-45-26-11-27-50-41-25-23-39(51-41)38-28-46-40-24-20-32(29-48(38)40)37-30-49(47-42(37)31-18-21-36(44)22-19-31)43(33-12-5-2-6-13-33,34-14-7-3-8-15-34)35-16-9-4-10-17-35/h2-10,12-25,28-30H,11,26-27H2 |
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| InChIKey | OMWKFUIDYYZZSY-UHFFFAOYSA-N |
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| XLogP | 10.97 |
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| TPSA | 39.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 701.90 |
| LogP ≤ 5 | 10.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[5-(3-isocyanopropylsulfanyl)thiophen-2-yl]imidazo[1,2-a]pyridine?
The IUPAC name of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[5-(3-isocyanopropylsulfanyl)thiophen-2-yl]imidazo[1,2-a]pyridine (CID 23537394) is 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[5-(3-isocyanopropylsulfanyl)thiophen-2-yl]imidazo[1,2-a]pyridine.
What is the SMILES notation for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[5-(3-isocyanopropylsulfanyl)thiophen-2-yl]imidazo[1,2-a]pyridine?
The canonical SMILES for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[5-(3-isocyanopropylsulfanyl)thiophen-2-yl]imidazo[1,2-a]pyridine is [C-]#[N+]CCCSc1ccc(-c2cnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4-c4ccc(F)cc4)cn23)s1.
What is the InChIKey of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[5-(3-isocyanopropylsulfanyl)thiophen-2-yl]imidazo[1,2-a]pyridine?
The InChIKey is OMWKFUIDYYZZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32FN5S2/c1-45-26-11-27-50-41-25-23-39(51-41)38-28-46-40-24-20-32(29-48(38)40)37-30-49(47-42(37)31-18-21-36(44)22-19-31)43(33-12-5-2-6-13-33,34-14-7-3-8-15-34)35-16-9-4-10-17-35/h2-10,12-25,28-30H,11,26-27H2.
What are the key properties of 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[5-(3-isocyanopropylsulfanyl)thiophen-2-yl]imidazo[1,2-a]pyridine?
6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[5-(3-isocyanopropylsulfanyl)thiophen-2-yl]imidazo[1,2-a]pyridine has a molecular weight of 701.90 g/mol, XLogP of 10.97, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-fluorophenyl)-1-tritylpyrazol-4-yl]-3-[5-(3-isocyanopropylsulfanyl)thiophen-2-yl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 23537394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).