About (4S)-5-[[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane
(4S)-5-[[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 68666313) has the molecular formula C30H24FN7O
and a molecular weight of 517.57 g/mol. Its IUPAC name is (4S)-5-[[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane.
Molecular Properties
| Compound Name | (4S)-5-[[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane |
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| PubChem CID | 68666313 |
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| Molecular Formula | C30H24FN7O |
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| Molecular Weight | 517.57 g/mol |
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| Exact Mass | 517.20 |
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| IUPAC Name | (4S)-5-[[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane |
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| SMILES | Fc1cc(CN2CC3C[C@H]2CO3)ccc1-c1ccnc2c(-c3cccc4[nH]ncc34)c(-c3ccncc3)nn12 |
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| InChI | InChI=1S/C30H24FN7O/c31-25-12-18(15-37-16-21-13-20(37)17-39-21)4-5-23(25)27-8-11-33-30-28(22-2-1-3-26-24(22)14-34-35-26)29(36-38(27)30)19-6-9-32-10-7-19/h1-12,14,20-21H,13,15-17H2,(H,34,35)/t20-,21?/m0/s1 |
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| InChIKey | UEMMXLHHQNSAQG-BGERDNNASA-N |
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| XLogP | 5.11 |
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| TPSA | 84.23 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.57 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze (4S)-5-[[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]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-[[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (4S)-5-[[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 68666313) is (4S)-5-[[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (4S)-5-[[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (4S)-5-[[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane is Fc1cc(CN2CC3C[C@H]2CO3)ccc1-c1ccnc2c(-c3cccc4[nH]ncc34)c(-c3ccncc3)nn12.
What is the InChIKey of (4S)-5-[[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is UEMMXLHHQNSAQG-BGERDNNASA-N. The full InChI is InChI=1S/C30H24FN7O/c31-25-12-18(15-37-16-21-13-20(37)17-39-21)4-5-23(25)27-8-11-33-30-28(22-2-1-3-26-24(22)14-34-35-26)29(36-38(27)30)19-6-9-32-10-7-19/h1-12,14,20-21H,13,15-17H2,(H,34,35)/t20-,21?/m0/s1.
What are the key properties of (4S)-5-[[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane?
(4S)-5-[[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 517.57 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]methyl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 68666313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).