About (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-(4-fluoropiperidin-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate
(1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-(4-fluoropiperidin-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate (PubChem CID 177049283) has the molecular formula C22H25F2N7S2
and a molecular weight of 489.62 g/mol. Its IUPAC name is (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-(4-fluoropiperidin-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate.
Molecular Properties
| Compound Name | (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-(4-fluoropiperidin-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate |
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| PubChem CID | 177049283 |
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| Molecular Formula | C22H25F2N7S2 |
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| Molecular Weight | 489.62 g/mol |
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| Exact Mass | 489.16 |
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| IUPAC Name | (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-(4-fluoropiperidin-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate |
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| SMILES | [H]/N=C(\S/C(=N/[H])C1(C#N)CC1)c1cnc2c(C3(F)CCNCC3)cc(SNC3(CF)CC3)cn12 |
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| InChI | InChI=1S/C22H25F2N7S2/c23-12-21(3-4-21)30-33-14-9-15(22(24)5-7-28-8-6-22)18-29-10-16(31(18)11-14)17(26)32-19(27)20(13-25)1-2-20/h9-11,26-28,30H,1-8,12H2/b26-17-,27-19+ |
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| InChIKey | GAXFLXDSENPWCK-GBLKVRPXSA-N |
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| XLogP | 4.32 |
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| TPSA | 112.85 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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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 | 489.62 |
| LogP ≤ 5 | 4.32 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-(4-fluoropiperidin-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate with MolForge
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Frequently Asked Questions
What is the IUPAC name of (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-(4-fluoropiperidin-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate?
The IUPAC name of (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-(4-fluoropiperidin-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate (CID 177049283) is (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-(4-fluoropiperidin-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate.
What is the SMILES notation for (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-(4-fluoropiperidin-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate?
The canonical SMILES for (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-(4-fluoropiperidin-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate is [H]/N=C(\S/C(=N/[H])C1(C#N)CC1)c1cnc2c(C3(F)CCNCC3)cc(SNC3(CF)CC3)cn12.
What is the InChIKey of (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-(4-fluoropiperidin-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate?
The InChIKey is GAXFLXDSENPWCK-GBLKVRPXSA-N. The full InChI is InChI=1S/C22H25F2N7S2/c23-12-21(3-4-21)30-33-14-9-15(22(24)5-7-28-8-6-22)18-29-10-16(31(18)11-14)17(26)32-19(27)20(13-25)1-2-20/h9-11,26-28,30H,1-8,12H2/b26-17-,27-19+.
What are the key properties of (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-(4-fluoropiperidin-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate?
(1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-(4-fluoropiperidin-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate has a molecular weight of 489.62 g/mol, XLogP of 4.32, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanocyclopropanecarboximidoyl) 6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanyl-8-(4-fluoropiperidin-4-yl)imidazo[1,2-a]pyridine-3-carboximidothioate is sourced from PubChem (CID 177049283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).