About [3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
[3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone (PubChem CID 59700229) has the molecular formula C32H35FN4O2
and a molecular weight of 526.66 g/mol. Its IUPAC name is [3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone |
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| PubChem CID | 59700229 |
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| Molecular Formula | C32H35FN4O2 |
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| Molecular Weight | 526.66 g/mol |
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| Exact Mass | 526.27 |
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| IUPAC Name | [3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone |
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| SMILES | COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)cc(C(=O)N4CCC(CCN5CCCC5)CC4)c3)cc12 |
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| InChI | InChI=1S/C32H35FN4O2/c1-39-30-7-3-2-6-27(30)29-21-35-31-28(29)19-25(20-34-31)23-16-24(18-26(33)17-23)32(38)37-14-9-22(10-15-37)8-13-36-11-4-5-12-36/h2-3,6-7,16-22H,4-5,8-15H2,1H3,(H,34,35) |
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| InChIKey | WGQYTAWTJVRQBS-UHFFFAOYSA-N |
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| XLogP | 6.38 |
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| TPSA | 61.46 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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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 | 526.66 |
| LogP ≤ 5 | 6.38 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze [3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
The IUPAC name of [3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone (CID 59700229) is [3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone is COc1ccccc1-c1c[nH]c2ncc(-c3cc(F)cc(C(=O)N4CCC(CCN5CCCC5)CC4)c3)cc12.
What is the InChIKey of [3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
The InChIKey is WGQYTAWTJVRQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O2/c1-39-30-7-3-2-6-27(30)29-21-35-31-28(29)19-25(20-34-31)23-16-24(18-26(33)17-23)32(38)37-14-9-22(10-15-37)8-13-36-11-4-5-12-36/h2-3,6-7,16-22H,4-5,8-15H2,1H3,(H,34,35).
What are the key properties of [3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
[3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone has a molecular weight of 526.66 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 59700229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).