1-[5-[7-fluoro-2-[4-(3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
C37H39FN8O4 — CID 177171051
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[5-[7-fluoro-2-[4-(3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4nc(C)ccc4OC)CC3)cc12
InChIInChI=1S/C37H39FN8O4/c1-24-10-11-32(50-3)36(40-24)43-17-19-44(20-18-43)37(48)30-22-29-28(26-8-4-5-9-31(26)49-2)21-27(34(38)35(29)41-30)25-7-6-14-45(23-25)33(47)12-15-46-16-13-39-42-46/h4-5,7-11,13,16,21-22,41H,6,12,14-15,17-20,23H2,1-3H3
InChIKeyKKUSHSMEEIPUIG-UHFFFAOYSA-N
MW678.77 g/mol
LogP4.95
Rot. Bonds9
About 1-[5-[7-fluoro-2-[4-(3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
1-[5-[7-fluoro-2-[4-(3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177171051) has the molecular formula C37H39FN8O4 and a molecular weight of 678.77 g/mol. Its IUPAC name is 1-[5-[7-fluoro-2-[4-(3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.
Molecular Properties
| Compound Name | 1-[5-[7-fluoro-2-[4-(3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one |
|---|---|
| PubChem CID | 177171051 |
| Molecular Formula | C37H39FN8O4 |
| Molecular Weight | 678.77 g/mol |
| Exact Mass | 678.31 |
| IUPAC Name | 1-[5-[7-fluoro-2-[4-(3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one |
| SMILES | COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4nc(C)ccc4OC)CC3)cc12 |
| InChI | InChI=1S/C37H39FN8O4/c1-24-10-11-32(50-3)36(40-24)43-17-19-44(20-18-43)37(48)30-22-29-28(26-8-4-5-9-31(26)49-2)21-27(34(38)35(29)41-30)25-7-6-14-45(23-25)33(47)12-15-46-16-13-39-42-46/h4-5,7-11,13,16,21-22,41H,6,12,14-15,17-20,23H2,1-3H3 |
| InChIKey | KKUSHSMEEIPUIG-UHFFFAOYSA-N |
| XLogP | 4.95 |
| TPSA | 121.71 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 50 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 678.77 |
| LogP ≤ 5 | 4.95 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of 1-[5-[7-fluoro-2-[4-(3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The IUPAC name of 1-[5-[7-fluoro-2-[4-(3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177171051) is 1-[5-[7-fluoro-2-[4-(3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-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-[7-fluoro-2-[4-(3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[5-[7-fluoro-2-[4-(3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4nc(C)ccc4OC)CC3)cc12.
What is the InChIKey of 1-[5-[7-fluoro-2-[4-(3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is KKUSHSMEEIPUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN8O4/c1-24-10-11-32(50-3)36(40-24)43-17-19-44(20-18-43)37(48)30-22-29-28(26-8-4-5-9-31(26)49-2)21-27(34(38)35(29)41-30)25-7-6-14-45(23-25)33(47)12-15-46-16-13-39-42-46/h4-5,7-11,13,16,21-22,41H,6,12,14-15,17-20,23H2,1-3H3.
What are the key properties of 1-[5-[7-fluoro-2-[4-(3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
1-[5-[7-fluoro-2-[4-(3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 678.77 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-fluoro-2-[4-(3-methoxy-6-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177171051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 177171051 — identifiers, structure, computed properties (public domain)
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