About [4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indol-6-yl]methanol
[4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indol-6-yl]methanol (PubChem CID 163196266) has the molecular formula C28H28FN7O2
and a molecular weight of 513.58 g/mol. Its IUPAC name is [4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indol-6-yl]methanol.
Molecular Properties
| Compound Name | [4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indol-6-yl]methanol |
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| PubChem CID | 163196266 |
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| Molecular Formula | C28H28FN7O2 |
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| Molecular Weight | 513.58 g/mol |
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| Exact Mass | 513.23 |
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| IUPAC Name | [4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indol-6-yl]methanol |
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| SMILES | Cc1nn(-c2cncc(F)c2)c(C)c1-c1cc(N2CCOC[C@H]2C)nc(-c2cc(CO)cc3[nH]ccc23)n1 |
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| InChI | InChI=1S/C28H28FN7O2/c1-16-15-38-7-6-35(16)26-11-25(27-17(2)34-36(18(27)3)21-10-20(29)12-30-13-21)32-28(33-26)23-8-19(14-37)9-24-22(23)4-5-31-24/h4-5,8-13,16,31,37H,6-7,14-15H2,1-3H3/t16-/m1/s1 |
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| InChIKey | BIDJUILZSVTDKU-MRXNPFEDSA-N |
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| XLogP | 4.35 |
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| TPSA | 104.98 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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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 | 513.58 |
| LogP ≤ 5 | 4.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze [4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indol-6-yl]methanol with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indol-6-yl]methanol?
The IUPAC name of [4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indol-6-yl]methanol (CID 163196266) is [4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indol-6-yl]methanol.
What is the SMILES notation for [4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indol-6-yl]methanol?
The canonical SMILES for [4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indol-6-yl]methanol is Cc1nn(-c2cncc(F)c2)c(C)c1-c1cc(N2CCOC[C@H]2C)nc(-c2cc(CO)cc3[nH]ccc23)n1.
What is the InChIKey of [4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indol-6-yl]methanol?
The InChIKey is BIDJUILZSVTDKU-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H28FN7O2/c1-16-15-38-7-6-35(16)26-11-25(27-17(2)34-36(18(27)3)21-10-20(29)12-30-13-21)32-28(33-26)23-8-19(14-37)9-24-22(23)4-5-31-24/h4-5,8-13,16,31,37H,6-7,14-15H2,1-3H3/t16-/m1/s1.
What are the key properties of [4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indol-6-yl]methanol?
[4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indol-6-yl]methanol has a molecular weight of 513.58 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[1-(5-fluoro-3-pyridinyl)-3,5-dimethylpyrazol-4-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-1H-indol-6-yl]methanol is sourced from PubChem (CID 163196266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).