About tert-butyl 4-[6-[1-(benzenesulfonyl)-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylate
tert-butyl 4-[6-[1-(benzenesulfonyl)-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylate (PubChem CID 68668858) has the molecular formula C32H35N7O5S
and a molecular weight of 629.74 g/mol. Its IUPAC name is tert-butyl 4-[6-[1-(benzenesulfonyl)-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[6-[1-(benzenesulfonyl)-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylate |
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| PubChem CID | 68668858 |
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| Molecular Formula | C32H35N7O5S |
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| Molecular Weight | 629.74 g/mol |
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| Exact Mass | 629.24 |
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| IUPAC Name | tert-butyl 4-[6-[1-(benzenesulfonyl)-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylate |
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| SMILES | CCn1cc(-c2cnc3c(c2)c(-c2cncc(OC4CCN(C(=O)OC(C)(C)C)CC4)n2)cn3S(=O)(=O)c2ccccc2)cn1 |
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| InChI | InChI=1S/C32H35N7O5S/c1-5-38-20-23(17-35-38)22-15-26-27(21-39(30(26)34-16-22)45(41,42)25-9-7-6-8-10-25)28-18-33-19-29(36-28)43-24-11-13-37(14-12-24)31(40)44-32(2,3)4/h6-10,15-21,24H,5,11-14H2,1-4H3 |
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| InChIKey | UXDOBWFGRWNSGH-UHFFFAOYSA-N |
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| XLogP | 5.39 |
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| TPSA | 134.33 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 629.74 |
| LogP ≤ 5 | 5.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Analyze tert-butyl 4-[6-[1-(benzenesulfonyl)-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[6-[1-(benzenesulfonyl)-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[1-(benzenesulfonyl)-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylate (CID 68668858) is tert-butyl 4-[6-[1-(benzenesulfonyl)-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[1-(benzenesulfonyl)-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[1-(benzenesulfonyl)-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylate is CCn1cc(-c2cnc3c(c2)c(-c2cncc(OC4CCN(C(=O)OC(C)(C)C)CC4)n2)cn3S(=O)(=O)c2ccccc2)cn1.
What is the InChIKey of tert-butyl 4-[6-[1-(benzenesulfonyl)-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylate?
The InChIKey is UXDOBWFGRWNSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O5S/c1-5-38-20-23(17-35-38)22-15-26-27(21-39(30(26)34-16-22)45(41,42)25-9-7-6-8-10-25)28-18-33-19-29(36-28)43-24-11-13-37(14-12-24)31(40)44-32(2,3)4/h6-10,15-21,24H,5,11-14H2,1-4H3.
What are the key properties of tert-butyl 4-[6-[1-(benzenesulfonyl)-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[6-[1-(benzenesulfonyl)-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylate has a molecular weight of 629.74 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[1-(benzenesulfonyl)-5-(1-ethylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazin-2-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 68668858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).