About 2-amino-N'-(1-but-2-ynoylpiperidin-3-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyridine-3-carboximidamide
2-amino-N'-(1-but-2-ynoylpiperidin-3-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyridine-3-carboximidamide (PubChem CID 144991951) has the molecular formula C27H25F3N6O2
and a molecular weight of 522.53 g/mol. Its IUPAC name is 2-amino-N'-(1-but-2-ynoylpiperidin-3-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyridine-3-carboximidamide.
Molecular Properties
| Compound Name | 2-amino-N'-(1-but-2-ynoylpiperidin-3-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyridine-3-carboximidamide |
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| PubChem CID | 144991951 |
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| Molecular Formula | C27H25F3N6O2 |
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| Molecular Weight | 522.53 g/mol |
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| Exact Mass | 522.20 |
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| IUPAC Name | 2-amino-N'-(1-but-2-ynoylpiperidin-3-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyridine-3-carboximidamide |
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| SMILES | CC#CC(=O)N1CCCC(/N=C(\N)c2c(Oc3ccc(-c4ccc(C(F)(F)F)cn4)cc3)ccnc2N)C1 |
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| InChI | InChI=1S/C27H25F3N6O2/c1-2-4-23(37)36-14-3-5-19(16-36)35-26(32)24-22(12-13-33-25(24)31)38-20-9-6-17(7-10-20)21-11-8-18(15-34-21)27(28,29)30/h6-13,15,19H,3,5,14,16H2,1H3,(H2,31,33)(H2,32,35) |
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| InChIKey | AICFGDFCBRQMFY-UHFFFAOYSA-N |
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| XLogP | 4.26 |
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| TPSA | 119.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 522.53 |
| LogP ≤ 5 | 4.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-amino-N'-(1-but-2-ynoylpiperidin-3-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyridine-3-carboximidamide?
The IUPAC name of 2-amino-N'-(1-but-2-ynoylpiperidin-3-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyridine-3-carboximidamide (CID 144991951) is 2-amino-N'-(1-but-2-ynoylpiperidin-3-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyridine-3-carboximidamide.
What is the SMILES notation for 2-amino-N'-(1-but-2-ynoylpiperidin-3-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyridine-3-carboximidamide?
The canonical SMILES for 2-amino-N'-(1-but-2-ynoylpiperidin-3-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyridine-3-carboximidamide is CC#CC(=O)N1CCCC(/N=C(\N)c2c(Oc3ccc(-c4ccc(C(F)(F)F)cn4)cc3)ccnc2N)C1.
What is the InChIKey of 2-amino-N'-(1-but-2-ynoylpiperidin-3-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyridine-3-carboximidamide?
The InChIKey is AICFGDFCBRQMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2/c1-2-4-23(37)36-14-3-5-19(16-36)35-26(32)24-22(12-13-33-25(24)31)38-20-9-6-17(7-10-20)21-11-8-18(15-34-21)27(28,29)30/h6-13,15,19H,3,5,14,16H2,1H3,(H2,31,33)(H2,32,35).
What are the key properties of 2-amino-N'-(1-but-2-ynoylpiperidin-3-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyridine-3-carboximidamide?
2-amino-N'-(1-but-2-ynoylpiperidin-3-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyridine-3-carboximidamide has a molecular weight of 522.53 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N'-(1-but-2-ynoylpiperidin-3-yl)-4-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]pyridine-3-carboximidamide is sourced from PubChem (CID 144991951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).