1-[5-[4-(3-cyclopropylphenyl)-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
C38H38F2N8O3 — CID 177172070
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[5-[4-(3-cyclopropylphenyl)-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(-c4cccc(C5CC5)c4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C38H38F2N8O3/c1-51-33-19-28(39)22-41-37(33)45-14-16-46(17-15-45)38(50)32-21-31-29(26-5-2-4-25(18-26)24-7-8-24)20-30(35(40)36(31)43-32)27-6-3-11-47(23-27)34(49)9-12-48-13-10-42-44-48/h2,4-6,10,13,18-22,24,43H,3,7-9,11-12,14-17,23H2,1H3
InChIKeyIQJOOLSMZDTMKZ-UHFFFAOYSA-N
MW692.77 g/mol
LogP5.65
Rot. Bonds9
About 1-[5-[4-(3-cyclopropylphenyl)-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-(3-cyclopropylphenyl)-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 177172070) has the molecular formula C38H38F2N8O3 and a molecular weight of 692.77 g/mol. Its IUPAC name is 1-[5-[4-(3-cyclopropylphenyl)-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-(3-cyclopropylphenyl)-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 | 177172070 |
| Molecular Formula | C38H38F2N8O3 |
| Molecular Weight | 692.77 g/mol |
| Exact Mass | 692.30 |
| IUPAC Name | 1-[5-[4-(3-cyclopropylphenyl)-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(-c4cccc(C5CC5)c4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1 |
| InChI | InChI=1S/C38H38F2N8O3/c1-51-33-19-28(39)22-41-37(33)45-14-16-46(17-15-45)38(50)32-21-31-29(26-5-2-4-25(18-26)24-7-8-24)20-30(35(40)36(31)43-32)27-6-3-11-47(23-27)34(49)9-12-48-13-10-42-44-48/h2,4-6,10,13,18-22,24,43H,3,7-9,11-12,14-17,23H2,1H3 |
| InChIKey | IQJOOLSMZDTMKZ-UHFFFAOYSA-N |
| XLogP | 5.65 |
| TPSA | 112.48 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 51 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 692.77 |
| LogP ≤ 5 | 5.65 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of 1-[5-[4-(3-cyclopropylphenyl)-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-(3-cyclopropylphenyl)-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 177172070) is 1-[5-[4-(3-cyclopropylphenyl)-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-(3-cyclopropylphenyl)-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-(3-cyclopropylphenyl)-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(-c4cccc(C5CC5)c4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1.
What is the InChIKey of 1-[5-[4-(3-cyclopropylphenyl)-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 IQJOOLSMZDTMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F2N8O3/c1-51-33-19-28(39)22-41-37(33)45-14-16-46(17-15-45)38(50)32-21-31-29(26-5-2-4-25(18-26)24-7-8-24)20-30(35(40)36(31)43-32)27-6-3-11-47(23-27)34(49)9-12-48-13-10-42-44-48/h2,4-6,10,13,18-22,24,43H,3,7-9,11-12,14-17,23H2,1H3.
What are the key properties of 1-[5-[4-(3-cyclopropylphenyl)-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-(3-cyclopropylphenyl)-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 692.77 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(3-cyclopropylphenyl)-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 177172070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 177172070 — identifiers, structure, computed properties (public domain)
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