About N-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide
N-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide (PubChem CID 178124914) has the molecular formula C20H22F3N5OS
and a molecular weight of 437.49 g/mol. Its IUPAC name is N-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide.
Molecular Properties
| Compound Name | N-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide |
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| PubChem CID | 178124914 |
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| Molecular Formula | C20H22F3N5OS |
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| Molecular Weight | 437.49 g/mol |
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| Exact Mass | 437.15 |
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| IUPAC Name | N-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide |
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| SMILES | CC(=O)NCC#Cc1nn2c(NC34CCN(C)CC3C4)cccc2c1SC(F)(F)F |
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| InChI | InChI=1S/C20H22F3N5OS/c1-13(29)24-9-4-5-15-18(30-20(21,22)23)16-6-3-7-17(28(16)26-15)25-19-8-10-27(2)12-14(19)11-19/h3,6-7,14,25H,8-12H2,1-2H3,(H,24,29) |
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| InChIKey | LVVRTDTWXIWKSP-UHFFFAOYSA-N |
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| XLogP | 2.94 |
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| TPSA | 61.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 30 |
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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 | 437.49 |
| LogP ≤ 5 | 2.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide?
The IUPAC name of N-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide (CID 178124914) is N-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide.
What is the SMILES notation for N-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide?
The canonical SMILES for N-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide is CC(=O)NCC#Cc1nn2c(NC34CCN(C)CC3C4)cccc2c1SC(F)(F)F.
What is the InChIKey of N-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide?
The InChIKey is LVVRTDTWXIWKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5OS/c1-13(29)24-9-4-5-15-18(30-20(21,22)23)16-6-3-7-17(28(16)26-15)25-19-8-10-27(2)12-14(19)11-19/h3,6-7,14,25H,8-12H2,1-2H3,(H,24,29).
What are the key properties of N-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide?
N-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide has a molecular weight of 437.49 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[(3-methyl-3-azabicyclo[4.1.0]heptan-6-yl)amino]-3-(trifluoromethylsulfanyl)pyrazolo[1,5-a]pyridin-2-yl]prop-2-ynyl]acetamide is sourced from PubChem (CID 178124914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).