About tert-butyl N-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-propylcarbamate
tert-butyl N-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-propylcarbamate (PubChem CID 58474828) has the molecular formula C32H37FN4O4S
and a molecular weight of 592.74 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-propylcarbamate.
Molecular Properties
| Compound Name | tert-butyl N-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-propylcarbamate |
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| PubChem CID | 58474828 |
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| Molecular Formula | C32H37FN4O4S |
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| Molecular Weight | 592.74 g/mol |
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| Exact Mass | 592.25 |
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| IUPAC Name | tert-butyl N-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-propylcarbamate |
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| SMILES | CCCN(CCn1cc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)cn1)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C32H37FN4O4S/c1-5-12-36(31(39)41-32(2,3)4)13-14-37-20-23(19-35-37)29-18-26-30(42-29)28(10-11-34-26)40-27-9-8-22(17-25(27)33)16-24(38)15-21-6-7-21/h8-11,17-21H,5-7,12-16H2,1-4H3 |
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| InChIKey | IMGCAJJVAJZYLG-UHFFFAOYSA-N |
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| XLogP | 7.65 |
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| TPSA | 86.55 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 592.74 |
| LogP ≤ 5 | 7.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-propylcarbamate (CID 58474828) is tert-butyl N-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-propylcarbamate is CCCN(CCn1cc(-c2cc3nccc(Oc4ccc(CC(=O)CC5CC5)cc4F)c3s2)cn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-propylcarbamate?
The InChIKey is IMGCAJJVAJZYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN4O4S/c1-5-12-36(31(39)41-32(2,3)4)13-14-37-20-23(19-35-37)29-18-26-30(42-29)28(10-11-34-26)40-27-9-8-22(17-25(27)33)16-24(38)15-21-6-7-21/h8-11,17-21H,5-7,12-16H2,1-4H3.
What are the key properties of tert-butyl N-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-propylcarbamate?
tert-butyl N-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-propylcarbamate has a molecular weight of 592.74 g/mol, XLogP of 7.65, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[7-[4-(3-cyclopropyl-2-oxopropyl)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-propylcarbamate is sourced from PubChem (CID 58474828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).