About tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-5-oxopentan-2-yl]-N-methylcarbamate
tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-5-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 68761599) has the molecular formula C34H39ClFN5O3
and a molecular weight of 620.17 g/mol. Its IUPAC name is tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-5-oxopentan-2-yl]-N-methylcarbamate.
Molecular Properties
| Compound Name | tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-5-oxopentan-2-yl]-N-methylcarbamate |
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| PubChem CID | 68761599 |
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| Molecular Formula | C34H39ClFN5O3 |
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| Molecular Weight | 620.17 g/mol |
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| Exact Mass | 619.27 |
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| IUPAC Name | tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-5-oxopentan-2-yl]-N-methylcarbamate |
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| SMILES | CC(CC(C(=O)N1CCN(c2c(-c3cccc(F)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1)N(C)C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C34H39ClFN5O3/c1-22(39(5)33(43)44-34(2,3)4)19-28(23-9-11-25(35)12-10-23)32(42)41-17-15-40(16-18-41)30-27-13-14-37-31(27)38-21-29(30)24-7-6-8-26(36)20-24/h6-14,20-22,28H,15-19H2,1-5H3,(H,37,38) |
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| InChIKey | YTYCRANDXITVDO-UHFFFAOYSA-N |
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| XLogP | 7.10 |
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| TPSA | 81.77 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 | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 620.17 |
| LogP ≤ 5 | 7.10 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-5-oxopentan-2-yl]-N-methylcarbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-5-oxopentan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-5-oxopentan-2-yl]-N-methylcarbamate (CID 68761599) is tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-5-oxopentan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-5-oxopentan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-5-oxopentan-2-yl]-N-methylcarbamate is CC(CC(C(=O)N1CCN(c2c(-c3cccc(F)c3)cnc3[nH]ccc23)CC1)c1ccc(Cl)cc1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-5-oxopentan-2-yl]-N-methylcarbamate?
The InChIKey is YTYCRANDXITVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClFN5O3/c1-22(39(5)33(43)44-34(2,3)4)19-28(23-9-11-25(35)12-10-23)32(42)41-17-15-40(16-18-41)30-27-13-14-37-31(27)38-21-29(30)24-7-6-8-26(36)20-24/h6-14,20-22,28H,15-19H2,1-5H3,(H,37,38).
What are the key properties of tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-5-oxopentan-2-yl]-N-methylcarbamate?
tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-5-oxopentan-2-yl]-N-methylcarbamate has a molecular weight of 620.17 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-5-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 68761599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).