2-[4,7-dichloro-6-[4-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid
C31H34Cl2FN5O5 — CID 155413063
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[4,7-dichloro-6-[4-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid
SMILESCOCCN(CCc1ccc(-c2cc(Cl)c3cn(C(C(=O)O)c4ncn5c4C[C@@H](F)C5)nc3c2Cl)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H34Cl2FN5O5/c1-31(2,3)44-30(42)37(11-12-43-4)10-9-18-5-7-19(8-6-18)21-14-23(32)22-16-39(36-26(22)25(21)33)28(29(40)41)27-24-13-20(34)15-38(24)17-35-27/h5-8,14,16-17,20,28H,9-13,15H2,1-4H3,(H,40,41)/t20-,28?/m1/s1
InChIKeyTUMVRVZYNOTERO-HFLPEKOISA-N
MW646.55 g/mol
LogP6.20
Rot. Bonds10
About 2-[4,7-dichloro-6-[4-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid
2-[4,7-dichloro-6-[4-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid (PubChem CID 155413063) has the molecular formula C31H34Cl2FN5O5 and a molecular weight of 646.55 g/mol. Its IUPAC name is 2-[4,7-dichloro-6-[4-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[4,7-dichloro-6-[4-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid |
|---|---|
| PubChem CID | 155413063 |
| Molecular Formula | C31H34Cl2FN5O5 |
| Molecular Weight | 646.55 g/mol |
| Exact Mass | 645.19 |
| IUPAC Name | 2-[4,7-dichloro-6-[4-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid |
| SMILES | COCCN(CCc1ccc(-c2cc(Cl)c3cn(C(C(=O)O)c4ncn5c4C[C@@H](F)C5)nc3c2Cl)cc1)C(=O)OC(C)(C)C |
| InChI | InChI=1S/C31H34Cl2FN5O5/c1-31(2,3)44-30(42)37(11-12-43-4)10-9-18-5-7-19(8-6-18)21-14-23(32)22-16-39(36-26(22)25(21)33)28(29(40)41)27-24-13-20(34)15-38(24)17-35-27/h5-8,14,16-17,20,28H,9-13,15H2,1-4H3,(H,40,41)/t20-,28?/m1/s1 |
| InChIKey | TUMVRVZYNOTERO-HFLPEKOISA-N |
| XLogP | 6.20 |
| TPSA | 111.71 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 44 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 646.55 |
| LogP ≤ 5 | 6.20 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of 2-[4,7-dichloro-6-[4-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid?
The IUPAC name of 2-[4,7-dichloro-6-[4-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid (CID 155413063) is 2-[4,7-dichloro-6-[4-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-dichloro-6-[4-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-dichloro-6-[4-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid is COCCN(CCc1ccc(-c2cc(Cl)c3cn(C(C(=O)O)c4ncn5c4C[C@@H](F)C5)nc3c2Cl)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[4,7-dichloro-6-[4-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid?
The InChIKey is TUMVRVZYNOTERO-HFLPEKOISA-N. The full InChI is InChI=1S/C31H34Cl2FN5O5/c1-31(2,3)44-30(42)37(11-12-43-4)10-9-18-5-7-19(8-6-18)21-14-23(32)22-16-39(36-26(22)25(21)33)28(29(40)41)27-24-13-20(34)15-38(24)17-35-27/h5-8,14,16-17,20,28H,9-13,15H2,1-4H3,(H,40,41)/t20-,28?/m1/s1.
What are the key properties of 2-[4,7-dichloro-6-[4-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid?
2-[4,7-dichloro-6-[4-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid has a molecular weight of 646.55 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-dichloro-6-[4-[2-[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]indazol-2-yl]-2-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]acetic acid is sourced from PubChem (CID 155413063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155413063 — identifiers, structure, computed properties (public domain)
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