About [4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate
[4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate (PubChem CID 67984345) has the molecular formula C29H32FN7O5
and a molecular weight of 577.62 g/mol. Its IUPAC name is [4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate.
Molecular Properties
| Compound Name | [4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate |
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| PubChem CID | 67984345 |
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| Molecular Formula | C29H32FN7O5 |
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| Molecular Weight | 577.62 g/mol |
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| Exact Mass | 577.24 |
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| IUPAC Name | [4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate |
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| SMILES | CN1CC(N2CCN(OC(=O)Nc3cc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4)ccn3)CC2)C1 |
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| InChI | InChI=1S/C29H32FN7O5/c1-35-18-23(19-35)36-12-14-37(15-13-36)42-29(40)33-26-17-25(10-11-31-26)41-24-8-6-22(7-9-24)32-28(39)34-27(38)16-20-2-4-21(30)5-3-20/h2-11,17,23H,12-16,18-19H2,1H3,(H,31,33,40)(H2,32,34,38,39) |
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| InChIKey | JLZCPYNOILCBLK-UHFFFAOYSA-N |
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| XLogP | 3.30 |
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| TPSA | 128.37 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 577.62 |
| LogP ≤ 5 | 3.30 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of [4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate?
The IUPAC name of [4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate (CID 67984345) is [4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate.
What is the SMILES notation for [4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate?
The canonical SMILES for [4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate is CN1CC(N2CCN(OC(=O)Nc3cc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4)ccn3)CC2)C1.
What is the InChIKey of [4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate?
The InChIKey is JLZCPYNOILCBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O5/c1-35-18-23(19-35)36-12-14-37(15-13-36)42-29(40)33-26-17-25(10-11-31-26)41-24-8-6-22(7-9-24)32-28(39)34-27(38)16-20-2-4-21(30)5-3-20/h2-11,17,23H,12-16,18-19H2,1H3,(H,31,33,40)(H2,32,34,38,39).
What are the key properties of [4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate?
[4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate has a molecular weight of 577.62 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylazetidin-3-yl)piperazin-1-yl] N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]carbamate is sourced from PubChem (CID 67984345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).