About [4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]thiophen-2-yl] hydrogen carbonate
[4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]thiophen-2-yl] hydrogen carbonate (PubChem CID 90004796) has the molecular formula C24H21F3N2O5S2
and a molecular weight of 538.57 g/mol. Its IUPAC name is [4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]thiophen-2-yl] hydrogen carbonate.
Molecular Properties
| Compound Name | [4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]thiophen-2-yl] hydrogen carbonate |
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| PubChem CID | 90004796 |
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| Molecular Formula | C24H21F3N2O5S2 |
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| Molecular Weight | 538.57 g/mol |
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| Exact Mass | 538.08 |
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| IUPAC Name | [4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]thiophen-2-yl] hydrogen carbonate |
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| SMILES | CC(C)(C)c1cccc(S(=O)(=O)n2c(Cc3csc(OC(=O)O)c3)cc3cc(C(F)(F)F)ncc32)c1 |
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| InChI | InChI=1S/C24H21F3N2O5S2/c1-23(2,3)16-5-4-6-18(11-16)36(32,33)29-17(7-14-8-21(35-13-14)34-22(30)31)9-15-10-20(24(25,26)27)28-12-19(15)29/h4-6,8-13H,7H2,1-3H3,(H,30,31) |
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| InChIKey | ODXYCSFRMJCKSE-UHFFFAOYSA-N |
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| XLogP | 6.30 |
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| TPSA | 98.49 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 538.57 |
| LogP ≤ 5 | 6.30 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]thiophen-2-yl] hydrogen carbonate?
The IUPAC name of [4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]thiophen-2-yl] hydrogen carbonate (CID 90004796) is [4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]thiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]thiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]thiophen-2-yl] hydrogen carbonate is CC(C)(C)c1cccc(S(=O)(=O)n2c(Cc3csc(OC(=O)O)c3)cc3cc(C(F)(F)F)ncc32)c1.
What is the InChIKey of [4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]thiophen-2-yl] hydrogen carbonate?
The InChIKey is ODXYCSFRMJCKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O5S2/c1-23(2,3)16-5-4-6-18(11-16)36(32,33)29-17(7-14-8-21(35-13-14)34-22(30)31)9-15-10-20(24(25,26)27)28-12-19(15)29/h4-6,8-13H,7H2,1-3H3,(H,30,31).
What are the key properties of [4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]thiophen-2-yl] hydrogen carbonate?
[4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]thiophen-2-yl] hydrogen carbonate has a molecular weight of 538.57 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]thiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 90004796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).