1-[1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-2-[carbamoyl-(6-methyl-3-pyridinyl)amino]ethyl]-3-[2-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]ethyl]-1-pyridin-3-ylurea
C43H50F2N8O6 — CID 68796081
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-2-[carbamoyl-(6-methyl-3-pyridinyl)amino]ethyl]-3-[2-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]ethyl]-1-pyridin-3-ylurea
SMILESCC(=O)N1CCCC(Oc2cc(F)cc(CCNC(=O)N(c3cccnc3)C(CN(C(N)=O)c3ccc(C)nc3)c3cc(F)cc(OC4CCCN(C(C)=O)C4)c3)c2)C1
InChIInChI=1S/C43H50F2N8O6/c1-28-10-11-35(24-49-28)52(42(46)56)27-41(32-19-34(45)22-40(20-32)59-38-9-6-16-51(26-38)30(3)55)53(36-7-4-13-47-23-36)43(57)48-14-12-31-17-33(44)21-39(18-31)58-37-8-5-15-50(25-37)29(2)54/h4,7,10-11,13,17-24,37-38,41H,5-6,8-9,12,14-16,25-27H2,1-3H3,(H2,46,56)(H,48,57)
InChIKeyUYHVSTKHOXBOEB-UHFFFAOYSA-N
MW812.92 g/mol
LogP5.93
Rot. Bonds13
About 1-[1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-2-[carbamoyl-(6-methyl-3-pyridinyl)amino]ethyl]-3-[2-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]ethyl]-1-pyridin-3-ylurea
1-[1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-2-[carbamoyl-(6-methyl-3-pyridinyl)amino]ethyl]-3-[2-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]ethyl]-1-pyridin-3-ylurea (PubChem CID 68796081) has the molecular formula C43H50F2N8O6 and a molecular weight of 812.92 g/mol. Its IUPAC name is 1-[1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-2-[carbamoyl-(6-methyl-3-pyridinyl)amino]ethyl]-3-[2-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]ethyl]-1-pyridin-3-ylurea.
Molecular Properties
| Compound Name | 1-[1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-2-[carbamoyl-(6-methyl-3-pyridinyl)amino]ethyl]-3-[2-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]ethyl]-1-pyridin-3-ylurea |
|---|---|
| PubChem CID | 68796081 |
| Molecular Formula | C43H50F2N8O6 |
| Molecular Weight | 812.92 g/mol |
| Exact Mass | 812.38 |
| IUPAC Name | 1-[1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-2-[carbamoyl-(6-methyl-3-pyridinyl)amino]ethyl]-3-[2-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]ethyl]-1-pyridin-3-ylurea |
| SMILES | CC(=O)N1CCCC(Oc2cc(F)cc(CCNC(=O)N(c3cccnc3)C(CN(C(N)=O)c3ccc(C)nc3)c3cc(F)cc(OC4CCCN(C(C)=O)C4)c3)c2)C1 |
| InChI | InChI=1S/C43H50F2N8O6/c1-28-10-11-35(24-49-28)52(42(46)56)27-41(32-19-34(45)22-40(20-32)59-38-9-6-16-51(26-38)30(3)55)53(36-7-4-13-47-23-36)43(57)48-14-12-31-17-33(44)21-39(18-31)58-37-8-5-15-50(25-37)29(2)54/h4,7,10-11,13,17-24,37-38,41H,5-6,8-9,12,14-16,25-27H2,1-3H3,(H2,46,56)(H,48,57) |
| InChIKey | UYHVSTKHOXBOEB-UHFFFAOYSA-N |
| XLogP | 5.93 |
| TPSA | 163.53 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 59 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 812.92 |
| LogP ≤ 5 | 5.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of 1-[1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-2-[carbamoyl-(6-methyl-3-pyridinyl)amino]ethyl]-3-[2-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]ethyl]-1-pyridin-3-ylurea?
The IUPAC name of 1-[1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-2-[carbamoyl-(6-methyl-3-pyridinyl)amino]ethyl]-3-[2-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]ethyl]-1-pyridin-3-ylurea (CID 68796081) is 1-[1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-2-[carbamoyl-(6-methyl-3-pyridinyl)amino]ethyl]-3-[2-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]ethyl]-1-pyridin-3-ylurea.
What is the SMILES notation for 1-[1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-2-[carbamoyl-(6-methyl-3-pyridinyl)amino]ethyl]-3-[2-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]ethyl]-1-pyridin-3-ylurea?
The canonical SMILES for 1-[1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-2-[carbamoyl-(6-methyl-3-pyridinyl)amino]ethyl]-3-[2-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]ethyl]-1-pyridin-3-ylurea is CC(=O)N1CCCC(Oc2cc(F)cc(CCNC(=O)N(c3cccnc3)C(CN(C(N)=O)c3ccc(C)nc3)c3cc(F)cc(OC4CCCN(C(C)=O)C4)c3)c2)C1.
What is the InChIKey of 1-[1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-2-[carbamoyl-(6-methyl-3-pyridinyl)amino]ethyl]-3-[2-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]ethyl]-1-pyridin-3-ylurea?
The InChIKey is UYHVSTKHOXBOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50F2N8O6/c1-28-10-11-35(24-49-28)52(42(46)56)27-41(32-19-34(45)22-40(20-32)59-38-9-6-16-51(26-38)30(3)55)53(36-7-4-13-47-23-36)43(57)48-14-12-31-17-33(44)21-39(18-31)58-37-8-5-15-50(25-37)29(2)54/h4,7,10-11,13,17-24,37-38,41H,5-6,8-9,12,14-16,25-27H2,1-3H3,(H2,46,56)(H,48,57).
What are the key properties of 1-[1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-2-[carbamoyl-(6-methyl-3-pyridinyl)amino]ethyl]-3-[2-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]ethyl]-1-pyridin-3-ylurea?
1-[1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-2-[carbamoyl-(6-methyl-3-pyridinyl)amino]ethyl]-3-[2-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]ethyl]-1-pyridin-3-ylurea has a molecular weight of 812.92 g/mol, XLogP of 5.93, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]-2-[carbamoyl-(6-methyl-3-pyridinyl)amino]ethyl]-3-[2-[3-(1-acetylpiperidin-3-yl)oxy-5-fluorophenyl]ethyl]-1-pyridin-3-ylurea is sourced from PubChem (CID 68796081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 68796081 — identifiers, structure, computed properties (public domain)
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