About [(3R)-4-[(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone
[(3R)-4-[(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone (PubChem CID 24750295) has the molecular formula C22H21FN6O3S
and a molecular weight of 468.51 g/mol. Its IUPAC name is [(3R)-4-[(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone.
Molecular Properties
| Compound Name | [(3R)-4-[(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone |
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| PubChem CID | 24750295 |
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| Molecular Formula | C22H21FN6O3S |
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| Molecular Weight | 468.51 g/mol |
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| Exact Mass | 468.14 |
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| IUPAC Name | [(3R)-4-[(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone |
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| SMILES | C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3ccnc3)ncc(F)c12 |
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| InChI | InChI=1S/C22H21FN6O3S/c1-15-13-27(22(30)16-5-3-2-4-6-16)9-10-29(15)33(31,32)18-12-25-20-19(18)17(23)11-26-21(20)28-8-7-24-14-28/h2-8,11-12,14-15,25H,9-10,13H2,1H3/t15-/m1/s1 |
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| InChIKey | RASBPZQXUFEKOD-OAHLLOKOSA-N |
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| XLogP | 2.42 |
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| TPSA | 104.19 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 468.51 |
| LogP ≤ 5 | 2.42 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [(3R)-4-[(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
The IUPAC name of [(3R)-4-[(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone (CID 24750295) is [(3R)-4-[(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3R)-4-[(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
The canonical SMILES for [(3R)-4-[(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone is C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3ccnc3)ncc(F)c12.
What is the InChIKey of [(3R)-4-[(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
The InChIKey is RASBPZQXUFEKOD-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21FN6O3S/c1-15-13-27(22(30)16-5-3-2-4-6-16)9-10-29(15)33(31,32)18-12-25-20-19(18)17(23)11-26-21(20)28-8-7-24-14-28/h2-8,11-12,14-15,25H,9-10,13H2,1H3/t15-/m1/s1.
What are the key properties of [(3R)-4-[(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone?
[(3R)-4-[(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone has a molecular weight of 468.51 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-[(4-fluoro-7-imidazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]-3-methylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 24750295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).