About [3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]pyrazolo[3,4-b]pyridin-5-yl]methanol
[3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]pyrazolo[3,4-b]pyridin-5-yl]methanol (PubChem CID 42634231) has the molecular formula C26H23ClFN5O2
and a molecular weight of 491.95 g/mol. Its IUPAC name is [3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]pyrazolo[3,4-b]pyridin-5-yl]methanol.
Molecular Properties
| Compound Name | [3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]pyrazolo[3,4-b]pyridin-5-yl]methanol |
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| PubChem CID | 42634231 |
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| Molecular Formula | C26H23ClFN5O2 |
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| Molecular Weight | 491.95 g/mol |
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| Exact Mass | 491.15 |
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| IUPAC Name | [3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]pyrazolo[3,4-b]pyridin-5-yl]methanol |
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| SMILES | COc1cc(-c2nnc3n([C@@H](C)c4ccc(F)cc4)cc(CO)cc2-3)ccc1-n1cnc(C)c1Cl |
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| InChI | InChI=1S/C26H23ClFN5O2/c1-15-25(27)33(14-29-15)22-9-6-19(11-23(22)35-3)24-21-10-17(13-34)12-32(26(21)31-30-24)16(2)18-4-7-20(28)8-5-18/h4-12,14,16,34H,13H2,1-3H3/t16-/m0/s1 |
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| InChIKey | INTRDMBGYZAPBL-INIZCTEOSA-N |
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| XLogP | 5.45 |
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| TPSA | 77.99 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 491.95 |
| LogP ≤ 5 | 5.45 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]pyrazolo[3,4-b]pyridin-5-yl]methanol with MolForge
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Frequently Asked Questions
What is the IUPAC name of [3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]pyrazolo[3,4-b]pyridin-5-yl]methanol?
The IUPAC name of [3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]pyrazolo[3,4-b]pyridin-5-yl]methanol (CID 42634231) is [3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]pyrazolo[3,4-b]pyridin-5-yl]methanol.
What is the SMILES notation for [3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]pyrazolo[3,4-b]pyridin-5-yl]methanol?
The canonical SMILES for [3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]pyrazolo[3,4-b]pyridin-5-yl]methanol is COc1cc(-c2nnc3n([C@@H](C)c4ccc(F)cc4)cc(CO)cc2-3)ccc1-n1cnc(C)c1Cl.
What is the InChIKey of [3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]pyrazolo[3,4-b]pyridin-5-yl]methanol?
The InChIKey is INTRDMBGYZAPBL-INIZCTEOSA-N. The full InChI is InChI=1S/C26H23ClFN5O2/c1-15-25(27)33(14-29-15)22-9-6-19(11-23(22)35-3)24-21-10-17(13-34)12-32(26(21)31-30-24)16(2)18-4-7-20(28)8-5-18/h4-12,14,16,34H,13H2,1-3H3/t16-/m0/s1.
What are the key properties of [3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]pyrazolo[3,4-b]pyridin-5-yl]methanol?
[3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]pyrazolo[3,4-b]pyridin-5-yl]methanol has a molecular weight of 491.95 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(5-chloro-4-methylimidazol-1-yl)-3-methoxyphenyl]-7-[(1S)-1-(4-fluorophenyl)ethyl]pyrazolo[3,4-b]pyridin-5-yl]methanol is sourced from PubChem (CID 42634231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).