2-[4-[4,7-dichloro-2-[1-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]-2-ethylphenoxy]ethylcarbamic acid
C29H26Cl2FN7O4S — CID 155414024
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[4-[4,7-dichloro-2-[1-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]-2-ethylphenoxy]ethylcarbamic acid
SMILESCCc1cc(-c2cc(Cl)c3cn(C(C(=O)Nc4nccs4)c4ncn5c4CC(F)C5)nc3c2Cl)ccc1OCCNC(=O)O
InChIInChI=1S/C29H26Cl2FN7O4S/c1-2-15-9-16(3-4-22(15)43-7-5-34-29(41)42)18-11-20(30)19-13-39(37-24(19)23(18)31)26(27(40)36-28-33-6-8-44-28)25-21-10-17(32)12-38(21)14-35-25/h3-4,6,8-9,11,13-14,17,26,34H,2,5,7,10,12H2,1H3,(H,41,42)(H,33,36,40)
InChIKeyVOQAXNACKHNKKX-UHFFFAOYSA-N
MW658.54 g/mol
LogP5.99
Rot. Bonds10
About 2-[4-[4,7-dichloro-2-[1-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]-2-ethylphenoxy]ethylcarbamic acid
2-[4-[4,7-dichloro-2-[1-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]-2-ethylphenoxy]ethylcarbamic acid (PubChem CID 155414024) has the molecular formula C29H26Cl2FN7O4S and a molecular weight of 658.54 g/mol. Its IUPAC name is 2-[4-[4,7-dichloro-2-[1-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]-2-ethylphenoxy]ethylcarbamic acid.
Molecular Properties
| Compound Name | 2-[4-[4,7-dichloro-2-[1-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]-2-ethylphenoxy]ethylcarbamic acid |
|---|---|
| PubChem CID | 155414024 |
| Molecular Formula | C29H26Cl2FN7O4S |
| Molecular Weight | 658.54 g/mol |
| Exact Mass | 657.11 |
| IUPAC Name | 2-[4-[4,7-dichloro-2-[1-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]-2-ethylphenoxy]ethylcarbamic acid |
| SMILES | CCc1cc(-c2cc(Cl)c3cn(C(C(=O)Nc4nccs4)c4ncn5c4CC(F)C5)nc3c2Cl)ccc1OCCNC(=O)O |
| InChI | InChI=1S/C29H26Cl2FN7O4S/c1-2-15-9-16(3-4-22(15)43-7-5-34-29(41)42)18-11-20(30)19-13-39(37-24(19)23(18)31)26(27(40)36-28-33-6-8-44-28)25-21-10-17(32)12-38(21)14-35-25/h3-4,6,8-9,11,13-14,17,26,34H,2,5,7,10,12H2,1H3,(H,41,42)(H,33,36,40) |
| InChIKey | VOQAXNACKHNKKX-UHFFFAOYSA-N |
| XLogP | 5.99 |
| TPSA | 136.19 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 44 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 658.54 |
| LogP ≤ 5 | 5.99 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[4-[4,7-dichloro-2-[1-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]-2-ethylphenoxy]ethylcarbamic acid?
The IUPAC name of 2-[4-[4,7-dichloro-2-[1-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]-2-ethylphenoxy]ethylcarbamic acid (CID 155414024) is 2-[4-[4,7-dichloro-2-[1-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]-2-ethylphenoxy]ethylcarbamic acid.
What is the SMILES notation for 2-[4-[4,7-dichloro-2-[1-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]-2-ethylphenoxy]ethylcarbamic acid?
The canonical SMILES for 2-[4-[4,7-dichloro-2-[1-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]-2-ethylphenoxy]ethylcarbamic acid is CCc1cc(-c2cc(Cl)c3cn(C(C(=O)Nc4nccs4)c4ncn5c4CC(F)C5)nc3c2Cl)ccc1OCCNC(=O)O.
What is the InChIKey of 2-[4-[4,7-dichloro-2-[1-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]-2-ethylphenoxy]ethylcarbamic acid?
The InChIKey is VOQAXNACKHNKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2FN7O4S/c1-2-15-9-16(3-4-22(15)43-7-5-34-29(41)42)18-11-20(30)19-13-39(37-24(19)23(18)31)26(27(40)36-28-33-6-8-44-28)25-21-10-17(32)12-38(21)14-35-25/h3-4,6,8-9,11,13-14,17,26,34H,2,5,7,10,12H2,1H3,(H,41,42)(H,33,36,40).
What are the key properties of 2-[4-[4,7-dichloro-2-[1-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]-2-ethylphenoxy]ethylcarbamic acid?
2-[4-[4,7-dichloro-2-[1-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]-2-ethylphenoxy]ethylcarbamic acid has a molecular weight of 658.54 g/mol, XLogP of 5.99, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,7-dichloro-2-[1-(6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]indazol-6-yl]-2-ethylphenoxy]ethylcarbamic acid is sourced from PubChem (CID 155414024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155414024 — identifiers, structure, computed properties (public domain)
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