About N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide (PubChem CID 23153228) has the molecular formula C31H36FN7O4
and a molecular weight of 589.67 g/mol. Its IUPAC name is N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide.
Molecular Properties
| Compound Name | N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide |
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| PubChem CID | 23153228 |
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| Molecular Formula | C31H36FN7O4 |
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| Molecular Weight | 589.67 g/mol |
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| Exact Mass | 589.28 |
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| IUPAC Name | N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide |
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| SMILES | CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4)ccn3)CC2)CC1 |
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| InChI | InChI=1S/C31H36FN7O4/c1-37-16-18-38(19-17-37)25-11-14-39(15-12-25)31(42)35-28-21-27(10-13-33-28)43-26-8-6-24(7-9-26)34-30(41)36-29(40)20-22-2-4-23(32)5-3-22/h2-10,13,21,25H,11-12,14-20H2,1H3,(H,33,35,42)(H2,34,36,40,41) |
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| InChIKey | KSICAQXMPRFBMI-UHFFFAOYSA-N |
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| XLogP | 4.15 |
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| TPSA | 119.14 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 589.67 |
| LogP ≤ 5 | 4.15 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide (CID 23153228) is N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide is CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4)ccn3)CC2)CC1.
What is the InChIKey of N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?
The InChIKey is KSICAQXMPRFBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O4/c1-37-16-18-38(19-17-37)25-11-14-39(15-12-25)31(42)35-28-21-27(10-13-33-28)43-26-8-6-24(7-9-26)34-30(41)36-29(40)20-22-2-4-23(32)5-3-22/h2-10,13,21,25H,11-12,14-20H2,1H3,(H,33,35,42)(H2,34,36,40,41).
What are the key properties of N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?
N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide has a molecular weight of 589.67 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[2-(4-fluorophenyl)acetyl]carbamoylamino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 23153228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).