About [5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone
[5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone (PubChem CID 146577790) has the molecular formula C28H28FN5O3P2S
and a molecular weight of 595.58 g/mol. Its IUPAC name is [5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone.
Molecular Properties
| Compound Name | [5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone |
|---|
| PubChem CID | 146577790 |
|---|
| Molecular Formula | C28H28FN5O3P2S |
|---|
| Molecular Weight | 595.58 g/mol |
|---|
| Exact Mass | 595.14 |
|---|
| IUPAC Name | [5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone |
|---|
| SMILES | Cc1cc(Oc2ccccc2P)ccc1-n1ncc(C(=O)c2cc3cc(O)c(NSCCC(F)P)cc3[nH]2)c1N |
|---|
| InChI | InChI=1S/C28H28FN5O3P2S/c1-15-10-17(37-24-4-2-3-5-25(24)38)6-7-22(15)34-28(30)18(14-31-34)27(36)21-11-16-12-23(35)20(13-19(16)32-21)33-40-9-8-26(29)39/h2-7,10-14,26,32-33,35H,8-9,30,38-39H2,1H3 |
|---|
| InChIKey | NINWFIYTMUWINX-UHFFFAOYSA-N |
|---|
| XLogP | 6.09 |
|---|
| TPSA | 118.19 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 595.58 |
| LogP ≤ 5 | 6.09 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze [5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone 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 [5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone?
The IUPAC name of [5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone (CID 146577790) is [5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone.
What is the SMILES notation for [5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone?
The canonical SMILES for [5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone is Cc1cc(Oc2ccccc2P)ccc1-n1ncc(C(=O)c2cc3cc(O)c(NSCCC(F)P)cc3[nH]2)c1N.
What is the InChIKey of [5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone?
The InChIKey is NINWFIYTMUWINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3P2S/c1-15-10-17(37-24-4-2-3-5-25(24)38)6-7-22(15)34-28(30)18(14-31-34)27(36)21-11-16-12-23(35)20(13-19(16)32-21)33-40-9-8-26(29)39/h2-7,10-14,26,32-33,35H,8-9,30,38-39H2,1H3.
What are the key properties of [5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone?
[5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone has a molecular weight of 595.58 g/mol, XLogP of 6.09, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-[2-methyl-4-(2-phosphanylphenoxy)phenyl]pyrazol-4-yl]-[6-[(3-fluoro-3-phosphanylpropyl)sulfanylamino]-5-hydroxy-1H-indol-2-yl]methanone is sourced from PubChem (CID 146577790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).