About [2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
[2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (PubChem CID 58816546) has the molecular formula C31H34FN5O2
and a molecular weight of 527.64 g/mol. Its IUPAC name is [2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone |
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| PubChem CID | 58816546 |
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| Molecular Formula | C31H34FN5O2 |
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| Molecular Weight | 527.64 g/mol |
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| Exact Mass | 527.27 |
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| IUPAC Name | [2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone |
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| SMILES | COc1ccccc1-c1c[nH]c2ncc(-c3ccc(F)c(C(=O)N4CCN(CCN5CCCC5)CC4)c3)cc12 |
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| InChI | InChI=1S/C31H34FN5O2/c1-39-29-7-3-2-6-24(29)27-21-34-30-25(27)19-23(20-33-30)22-8-9-28(32)26(18-22)31(38)37-16-14-36(15-17-37)13-12-35-10-4-5-11-35/h2-3,6-9,18-21H,4-5,10-17H2,1H3,(H,33,34) |
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| InChIKey | FIEANTSYUJPZOF-UHFFFAOYSA-N |
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| XLogP | 4.90 |
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| TPSA | 64.70 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 527.64 |
| LogP ≤ 5 | 4.90 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze [2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The IUPAC name of [2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone (CID 58816546) is [2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is COc1ccccc1-c1c[nH]c2ncc(-c3ccc(F)c(C(=O)N4CCN(CCN5CCCC5)CC4)c3)cc12.
What is the InChIKey of [2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
The InChIKey is FIEANTSYUJPZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O2/c1-39-29-7-3-2-6-24(29)27-21-34-30-25(27)19-23(20-33-30)22-8-9-28(32)26(18-22)31(38)37-16-14-36(15-17-37)13-12-35-10-4-5-11-35/h2-3,6-9,18-21H,4-5,10-17H2,1H3,(H,33,34).
What are the key properties of [2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone?
[2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone has a molecular weight of 527.64 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 58816546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).