About 2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]-N-methylbenzamide
2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]-N-methylbenzamide (PubChem CID 11513001) has the molecular formula C33H35FN6O5S
and a molecular weight of 646.75 g/mol. Its IUPAC name is 2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]-N-methylbenzamide.
Molecular Properties
| Compound Name | 2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]-N-methylbenzamide |
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| PubChem CID | 11513001 |
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| Molecular Formula | C33H35FN6O5S |
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| Molecular Weight | 646.75 g/mol |
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| Exact Mass | 646.24 |
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| IUPAC Name | 2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]-N-methylbenzamide |
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| SMILES | CNC(=O)c1cc(NC(=O)N(c2ccccc2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)nc3)CC2)ccc1F |
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| InChI | InChI=1S/C33H35FN6O5S/c1-35-32(41)29-20-25(11-14-30(29)34)37-33(42)40(26-6-4-3-5-7-26)27-16-18-39(19-17-27)22-23-8-15-31(36-21-23)45-28-12-9-24(10-13-28)38-46(2,43)44/h3-15,20-21,27,38H,16-19,22H2,1-2H3,(H,35,41)(H,37,42) |
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| InChIKey | NLPGRHWAWHGTSS-UHFFFAOYSA-N |
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| XLogP | 5.45 |
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| TPSA | 132.97 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 |
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| MW ≤ 500 | 646.75 |
| LogP ≤ 5 | 5.45 |
| 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-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]-N-methylbenzamide?
The IUPAC name of 2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]-N-methylbenzamide (CID 11513001) is 2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]-N-methylbenzamide?
The canonical SMILES for 2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]-N-methylbenzamide is CNC(=O)c1cc(NC(=O)N(c2ccccc2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)nc3)CC2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]-N-methylbenzamide?
The InChIKey is NLPGRHWAWHGTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O5S/c1-35-32(41)29-20-25(11-14-30(29)34)37-33(42)40(26-6-4-3-5-7-26)27-16-18-39(19-17-27)22-23-8-15-31(36-21-23)45-28-12-9-24(10-13-28)38-46(2,43)44/h3-15,20-21,27,38H,16-19,22H2,1-2H3,(H,35,41)(H,37,42).
What are the key properties of 2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]-N-methylbenzamide?
2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]-N-methylbenzamide has a molecular weight of 646.75 g/mol, XLogP of 5.45, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-phenylcarbamoyl]amino]-N-methylbenzamide is sourced from PubChem (CID 11513001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).