About (4S)-5-[[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
(4S)-5-[[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 68666107) has the molecular formula C28H23N7OS
and a molecular weight of 505.61 g/mol. Its IUPAC name is (4S)-5-[[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane.
Molecular Properties
| Compound Name | (4S)-5-[[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane |
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| PubChem CID | 68666107 |
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| Molecular Formula | C28H23N7OS |
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| Molecular Weight | 505.61 g/mol |
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| Exact Mass | 505.17 |
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| IUPAC Name | (4S)-5-[[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane |
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| SMILES | c1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(CN5CC6C[C@H]5CO6)s4)ccnc23)c2cn[nH]c2c1 |
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| InChI | InChI=1S/C28H23N7OS/c1-2-21(22-13-31-32-23(22)3-1)26-27(17-6-9-29-10-7-17)33-35-24(8-11-30-28(26)35)25-5-4-20(37-25)15-34-14-19-12-18(34)16-36-19/h1-11,13,18-19H,12,14-16H2,(H,31,32)/t18-,19?/m0/s1 |
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| InChIKey | DQVLHKYLNLFPFC-OYKVQYDMSA-N |
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| XLogP | 5.04 |
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| TPSA | 84.23 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 505.61 |
| LogP ≤ 5 | 5.04 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze (4S)-5-[[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane with MolForge
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Frequently Asked Questions
What is the IUPAC name of (4S)-5-[[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (4S)-5-[[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 68666107) is (4S)-5-[[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (4S)-5-[[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (4S)-5-[[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane is c1cc(-c2c(-c3ccncc3)nn3c(-c4ccc(CN5CC6C[C@H]5CO6)s4)ccnc23)c2cn[nH]c2c1.
What is the InChIKey of (4S)-5-[[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is DQVLHKYLNLFPFC-OYKVQYDMSA-N. The full InChI is InChI=1S/C28H23N7OS/c1-2-21(22-13-31-32-23(22)3-1)26-27(17-6-9-29-10-7-17)33-35-24(8-11-30-28(26)35)25-5-4-20(37-25)15-34-14-19-12-18(34)16-36-19/h1-11,13,18-19H,12,14-16H2,(H,31,32)/t18-,19?/m0/s1.
What are the key properties of (4S)-5-[[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
(4S)-5-[[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 505.61 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[5-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]thiophen-2-yl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 68666107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).