Tert-butyl 4-[4-[4,7-dichloro-2-[2-ethoxy-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxoethyl]indazol-6-yl]phenyl]piperazine-1-carboxylate
C32H35Cl2FN6O4 — CID 155413059
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl 4-[4-[4,7-dichloro-2-[2-ethoxy-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxoethyl]indazol-6-yl]phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(Cl)cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)c(Cl)c2n1
InChIInChI=1S/C32H35Cl2FN6O4/c1-5-44-30(42)29(28-25-14-20(35)16-40(25)18-36-28)41-17-23-24(33)15-22(26(34)27(23)37-41)19-6-8-21(9-7-19)38-10-12-39(13-11-38)31(43)45-32(2,3)4/h6-9,15,17-18,20,29H,5,10-14,16H2,1-4H3/t20-,29?/m1/s1
InChIKeyFNKUKZZRRFRWOE-CUXXENAFSA-N
MW657.57 g/mol
LogP6.31
Rot. Bonds6
About Tert-butyl 4-[4-[4,7-dichloro-2-[2-ethoxy-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxoethyl]indazol-6-yl]phenyl]piperazine-1-carboxylate
Tert-butyl 4-[4-[4,7-dichloro-2-[2-ethoxy-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxoethyl]indazol-6-yl]phenyl]piperazine-1-carboxylate (PubChem CID 155413059) has the molecular formula C32H35Cl2FN6O4 and a molecular weight of 657.57 g/mol. Its IUPAC name is tert-butyl 4-[4-[4,7-dichloro-2-[2-ethoxy-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxoethyl]indazol-6-yl]phenyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | Tert-butyl 4-[4-[4,7-dichloro-2-[2-ethoxy-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxoethyl]indazol-6-yl]phenyl]piperazine-1-carboxylate |
|---|---|
| PubChem CID | 155413059 |
| Molecular Formula | C32H35Cl2FN6O4 |
| Molecular Weight | 657.57 g/mol |
| Exact Mass | 656.21 |
| IUPAC Name | tert-butyl 4-[4-[4,7-dichloro-2-[2-ethoxy-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxoethyl]indazol-6-yl]phenyl]piperazine-1-carboxylate |
| SMILES | CCOC(=O)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(Cl)cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)c(Cl)c2n1 |
| InChI | InChI=1S/C32H35Cl2FN6O4/c1-5-44-30(42)29(28-25-14-20(35)16-40(25)18-36-28)41-17-23-24(33)15-22(26(34)27(23)37-41)19-6-8-21(9-7-19)38-10-12-39(13-11-38)31(43)45-32(2,3)4/h6-9,15,17-18,20,29H,5,10-14,16H2,1-4H3/t20-,29?/m1/s1 |
| InChIKey | FNKUKZZRRFRWOE-CUXXENAFSA-N |
| XLogP | 6.31 |
| TPSA | 94.72 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 45 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 657.57 |
| LogP ≤ 5 | 6.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of Tert-butyl 4-[4-[4,7-dichloro-2-[2-ethoxy-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxoethyl]indazol-6-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of Tert-butyl 4-[4-[4,7-dichloro-2-[2-ethoxy-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxoethyl]indazol-6-yl]phenyl]piperazine-1-carboxylate (CID 155413059) is tert-butyl 4-[4-[4,7-dichloro-2-[2-ethoxy-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxoethyl]indazol-6-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for Tert-butyl 4-[4-[4,7-dichloro-2-[2-ethoxy-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxoethyl]indazol-6-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for Tert-butyl 4-[4-[4,7-dichloro-2-[2-ethoxy-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxoethyl]indazol-6-yl]phenyl]piperazine-1-carboxylate is CCOC(=O)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(Cl)cc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)c(Cl)c2n1.
What is the InChIKey of Tert-butyl 4-[4-[4,7-dichloro-2-[2-ethoxy-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxoethyl]indazol-6-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is FNKUKZZRRFRWOE-CUXXENAFSA-N. The full InChI is InChI=1S/C32H35Cl2FN6O4/c1-5-44-30(42)29(28-25-14-20(35)16-40(25)18-36-28)41-17-23-24(33)15-22(26(34)27(23)37-41)19-6-8-21(9-7-19)38-10-12-39(13-11-38)31(43)45-32(2,3)4/h6-9,15,17-18,20,29H,5,10-14,16H2,1-4H3/t20-,29?/m1/s1.
What are the key properties of Tert-butyl 4-[4-[4,7-dichloro-2-[2-ethoxy-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxoethyl]indazol-6-yl]phenyl]piperazine-1-carboxylate?
Tert-butyl 4-[4-[4,7-dichloro-2-[2-ethoxy-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxoethyl]indazol-6-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 657.57 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-[4-[4,7-dichloro-2-[2-ethoxy-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-2-oxoethyl]indazol-6-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 155413059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155413059 — identifiers, structure, computed properties (public domain)
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