About 5-[4-(trifluoromethyl)-2-pyridinyl]-2-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine-3-sulfinic acid
5-[4-(trifluoromethyl)-2-pyridinyl]-2-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine-3-sulfinic acid (PubChem CID 121329357) has the molecular formula C18H9F6N5O2S2
and a molecular weight of 505.43 g/mol. Its IUPAC name is 5-[4-(trifluoromethyl)-2-pyridinyl]-2-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine-3-sulfinic acid.
Molecular Properties
| Compound Name | 5-[4-(trifluoromethyl)-2-pyridinyl]-2-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine-3-sulfinic acid |
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| PubChem CID | 121329357 |
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| Molecular Formula | C18H9F6N5O2S2 |
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| Molecular Weight | 505.43 g/mol |
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| Exact Mass | 505.01 |
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| IUPAC Name | 5-[4-(trifluoromethyl)-2-pyridinyl]-2-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine-3-sulfinic acid |
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| SMILES | O=S(O)c1cc(-c2cc(C(F)(F)F)ccn2)cnc1-c1cn2cnc(SC(F)(F)F)cc2n1 |
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| InChI | InChI=1S/C18H9F6N5O2S2/c19-17(20,21)10-1-2-25-11(4-10)9-3-13(33(30)31)16(26-6-9)12-7-29-8-27-15(5-14(29)28-12)32-18(22,23)24/h1-8H,(H,30,31) |
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| InChIKey | PESBKBZTVRZWEL-UHFFFAOYSA-N |
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| XLogP | 5.06 |
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| TPSA | 93.27 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 505.43 |
| LogP ≤ 5 | 5.06 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[4-(trifluoromethyl)-2-pyridinyl]-2-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine-3-sulfinic acid?
The IUPAC name of 5-[4-(trifluoromethyl)-2-pyridinyl]-2-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine-3-sulfinic acid (CID 121329357) is 5-[4-(trifluoromethyl)-2-pyridinyl]-2-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine-3-sulfinic acid.
What is the SMILES notation for 5-[4-(trifluoromethyl)-2-pyridinyl]-2-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine-3-sulfinic acid?
The canonical SMILES for 5-[4-(trifluoromethyl)-2-pyridinyl]-2-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine-3-sulfinic acid is O=S(O)c1cc(-c2cc(C(F)(F)F)ccn2)cnc1-c1cn2cnc(SC(F)(F)F)cc2n1.
What is the InChIKey of 5-[4-(trifluoromethyl)-2-pyridinyl]-2-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine-3-sulfinic acid?
The InChIKey is PESBKBZTVRZWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F6N5O2S2/c19-17(20,21)10-1-2-25-11(4-10)9-3-13(33(30)31)16(26-6-9)12-7-29-8-27-15(5-14(29)28-12)32-18(22,23)24/h1-8H,(H,30,31).
What are the key properties of 5-[4-(trifluoromethyl)-2-pyridinyl]-2-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine-3-sulfinic acid?
5-[4-(trifluoromethyl)-2-pyridinyl]-2-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine-3-sulfinic acid has a molecular weight of 505.43 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethyl)-2-pyridinyl]-2-[7-(trifluoromethylsulfanyl)imidazo[1,2-c]pyrimidin-2-yl]pyridine-3-sulfinic acid is sourced from PubChem (CID 121329357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).