1-[5-[4-[(E)-2-cyclohexylethenyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
C37H42F2N8O3 — CID 177171636
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[5-[4-[(E)-2-cyclohexylethenyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1cc(F)cnc1N1CCN(C(=O)c2cc3c(/C=C/C4CCCCC4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C37H42F2N8O3/c1-50-32-21-28(38)23-40-36(32)44-16-18-45(19-17-44)37(49)31-22-30-26(10-9-25-6-3-2-4-7-25)20-29(34(39)35(30)42-31)27-8-5-13-46(24-27)33(48)11-14-47-15-12-41-43-47/h8-10,12,15,20-23,25,42H,2-7,11,13-14,16-19,24H2,1H3/b10-9+
InChIKeyZTQFFJODSHULJR-MDZDMXLPSA-N
MW684.79 g/mol
LogP5.70
Rot. Bonds9
About 1-[5-[4-[(E)-2-cyclohexylethenyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
1-[5-[4-[(E)-2-cyclohexylethenyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177171636) has the molecular formula C37H42F2N8O3 and a molecular weight of 684.79 g/mol. Its IUPAC name is 1-[5-[4-[(E)-2-cyclohexylethenyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.
Molecular Properties
| Compound Name | 1-[5-[4-[(E)-2-cyclohexylethenyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one |
|---|---|
| PubChem CID | 177171636 |
| Molecular Formula | C37H42F2N8O3 |
| Molecular Weight | 684.79 g/mol |
| Exact Mass | 684.33 |
| IUPAC Name | 1-[5-[4-[(E)-2-cyclohexylethenyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one |
| SMILES | COc1cc(F)cnc1N1CCN(C(=O)c2cc3c(/C=C/C4CCCCC4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1 |
| InChI | InChI=1S/C37H42F2N8O3/c1-50-32-21-28(38)23-40-36(32)44-16-18-45(19-17-44)37(49)31-22-30-26(10-9-25-6-3-2-4-7-25)20-29(34(39)35(30)42-31)27-8-5-13-46(24-27)33(48)11-14-47-15-12-41-43-47/h8-10,12,15,20-23,25,42H,2-7,11,13-14,16-19,24H2,1H3/b10-9+ |
| InChIKey | ZTQFFJODSHULJR-MDZDMXLPSA-N |
| XLogP | 5.70 |
| TPSA | 112.48 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 50 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 684.79 |
| LogP ≤ 5 | 5.70 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of 1-[5-[4-[(E)-2-cyclohexylethenyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The IUPAC name of 1-[5-[4-[(E)-2-cyclohexylethenyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177171636) is 1-[5-[4-[(E)-2-cyclohexylethenyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[5-[4-[(E)-2-cyclohexylethenyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[5-[4-[(E)-2-cyclohexylethenyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1cc(F)cnc1N1CCN(C(=O)c2cc3c(/C=C/C4CCCCC4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1.
What is the InChIKey of 1-[5-[4-[(E)-2-cyclohexylethenyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is ZTQFFJODSHULJR-MDZDMXLPSA-N. The full InChI is InChI=1S/C37H42F2N8O3/c1-50-32-21-28(38)23-40-36(32)44-16-18-45(19-17-44)37(49)31-22-30-26(10-9-25-6-3-2-4-7-25)20-29(34(39)35(30)42-31)27-8-5-13-46(24-27)33(48)11-14-47-15-12-41-43-47/h8-10,12,15,20-23,25,42H,2-7,11,13-14,16-19,24H2,1H3/b10-9+.
What are the key properties of 1-[5-[4-[(E)-2-cyclohexylethenyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
1-[5-[4-[(E)-2-cyclohexylethenyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 684.79 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(E)-2-cyclohexylethenyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177171636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 177171636 — identifiers, structure, computed properties (public domain)
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