About tert-butyl N-[[5-(2-fluorophenyl)-1-[[5-(3-methoxyprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate
tert-butyl N-[[5-(2-fluorophenyl)-1-[[5-(3-methoxyprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate (PubChem CID 167310479) has the molecular formula C26H28FN3O5S
and a molecular weight of 513.59 g/mol. Its IUPAC name is tert-butyl N-[[5-(2-fluorophenyl)-1-[[5-(3-methoxyprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate.
Molecular Properties
| Compound Name | tert-butyl N-[[5-(2-fluorophenyl)-1-[[5-(3-methoxyprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate |
|---|
| PubChem CID | 167310479 |
|---|
| Molecular Formula | C26H28FN3O5S |
|---|
| Molecular Weight | 513.59 g/mol |
|---|
| Exact Mass | 513.17 |
|---|
| IUPAC Name | tert-butyl N-[[5-(2-fluorophenyl)-1-[[5-(3-methoxyprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate |
|---|
| SMILES | COCC#Cc1cncc(S(=O)(=O)n2cc(CN(C)C(=O)OC(C)(C)C)cc2-c2ccccc2F)c1 |
|---|
| InChI | InChI=1S/C26H28FN3O5S/c1-26(2,3)35-25(31)29(4)17-20-14-24(22-10-6-7-11-23(22)27)30(18-20)36(32,33)21-13-19(15-28-16-21)9-8-12-34-5/h6-7,10-11,13-16,18H,12,17H2,1-5H3 |
|---|
| InChIKey | TXXRZFSIJYTCOX-UHFFFAOYSA-N |
|---|
| XLogP | 4.29 |
|---|
| TPSA | 90.73 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 513.59 |
| LogP ≤ 5 | 4.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze tert-butyl N-[[5-(2-fluorophenyl)-1-[[5-(3-methoxyprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[[5-(2-fluorophenyl)-1-[[5-(3-methoxyprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-(2-fluorophenyl)-1-[[5-(3-methoxyprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate (CID 167310479) is tert-butyl N-[[5-(2-fluorophenyl)-1-[[5-(3-methoxyprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-(2-fluorophenyl)-1-[[5-(3-methoxyprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-(2-fluorophenyl)-1-[[5-(3-methoxyprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate is COCC#Cc1cncc(S(=O)(=O)n2cc(CN(C)C(=O)OC(C)(C)C)cc2-c2ccccc2F)c1.
What is the InChIKey of tert-butyl N-[[5-(2-fluorophenyl)-1-[[5-(3-methoxyprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate?
The InChIKey is TXXRZFSIJYTCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O5S/c1-26(2,3)35-25(31)29(4)17-20-14-24(22-10-6-7-11-23(22)27)30(18-20)36(32,33)21-13-19(15-28-16-21)9-8-12-34-5/h6-7,10-11,13-16,18H,12,17H2,1-5H3.
What are the key properties of tert-butyl N-[[5-(2-fluorophenyl)-1-[[5-(3-methoxyprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-(2-fluorophenyl)-1-[[5-(3-methoxyprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 513.59 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(2-fluorophenyl)-1-[[5-(3-methoxyprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 167310479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).