About 2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide
2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide (PubChem CID 11549173) has the molecular formula C32H32F2N6O5S
and a molecular weight of 650.71 g/mol. Its IUPAC name is 2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide.
Molecular Properties
| Compound Name | 2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide |
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| PubChem CID | 11549173 |
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| Molecular Formula | C32H32F2N6O5S |
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| Molecular Weight | 650.71 g/mol |
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| Exact Mass | 650.21 |
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| IUPAC Name | 2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide |
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| SMILES | CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(F)c(C(N)=O)c4)c4cccc(F)c4)CC3)cn2)cc1 |
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| InChI | InChI=1S/C32H32F2N6O5S/c1-46(43,44)38-23-6-9-27(10-7-23)45-30-12-5-21(19-36-30)20-39-15-13-25(14-16-39)40(26-4-2-3-22(33)17-26)32(42)37-24-8-11-29(34)28(18-24)31(35)41/h2-12,17-19,25,38H,13-16,20H2,1H3,(H2,35,41)(H,37,42) |
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| InChIKey | QYRNFTXZYUQPDN-UHFFFAOYSA-N |
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| XLogP | 5.33 |
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| TPSA | 146.96 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 650.71 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide?
The IUPAC name of 2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide (CID 11549173) is 2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide.
What is the SMILES notation for 2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide?
The canonical SMILES for 2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide is CS(=O)(=O)Nc1ccc(Oc2ccc(CN3CCC(N(C(=O)Nc4ccc(F)c(C(N)=O)c4)c4cccc(F)c4)CC3)cn2)cc1.
What is the InChIKey of 2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide?
The InChIKey is QYRNFTXZYUQPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N6O5S/c1-46(43,44)38-23-6-9-27(10-7-23)45-30-12-5-21(19-36-30)20-39-15-13-25(14-16-39)40(26-4-2-3-22(33)17-26)32(42)37-24-8-11-29(34)28(18-24)31(35)41/h2-12,17-19,25,38H,13-16,20H2,1H3,(H2,35,41)(H,37,42).
What are the key properties of 2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide?
2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide has a molecular weight of 650.71 g/mol, XLogP of 5.33, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[(3-fluorophenyl)-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoyl]amino]benzamide is sourced from PubChem (CID 11549173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).