About [2-[[2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol
[2-[[2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol (PubChem CID 76801252) has the molecular formula C22H19F4N5OS
and a molecular weight of 477.49 g/mol. Its IUPAC name is [2-[[2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol.
Molecular Properties
| Compound Name | [2-[[2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol |
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| PubChem CID | 76801252 |
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| Molecular Formula | C22H19F4N5OS |
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| Molecular Weight | 477.49 g/mol |
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| Exact Mass | 477.12 |
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| IUPAC Name | [2-[[2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol |
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| SMILES | NC(CNc1nc(CO)c(-c2ccc3cnc(F)cc3c2)s1)Cc1ccc(C(F)(F)F)nc1 |
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| InChI | InChI=1S/C22H19F4N5OS/c23-19-7-15-6-13(2-3-14(15)9-29-19)20-17(11-32)31-21(33-20)30-10-16(27)5-12-1-4-18(28-8-12)22(24,25)26/h1-4,6-9,16,32H,5,10-11,27H2,(H,30,31) |
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| InChIKey | BGIJJKQEBXLUEH-UHFFFAOYSA-N |
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| XLogP | 4.39 |
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| TPSA | 96.95 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 477.49 |
| LogP ≤ 5 | 4.39 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[[2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol?
The IUPAC name of [2-[[2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol (CID 76801252) is [2-[[2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol.
What is the SMILES notation for [2-[[2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol?
The canonical SMILES for [2-[[2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol is NC(CNc1nc(CO)c(-c2ccc3cnc(F)cc3c2)s1)Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of [2-[[2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol?
The InChIKey is BGIJJKQEBXLUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5OS/c23-19-7-15-6-13(2-3-14(15)9-29-19)20-17(11-32)31-21(33-20)30-10-16(27)5-12-1-4-18(28-8-12)22(24,25)26/h1-4,6-9,16,32H,5,10-11,27H2,(H,30,31).
What are the key properties of [2-[[2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol?
[2-[[2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol has a molecular weight of 477.49 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-4-yl]methanol is sourced from PubChem (CID 76801252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).