About 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-4-methylbenzoic acid
2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-4-methylbenzoic acid (PubChem CID 69497134) has the molecular formula C32H30F2N4O5
and a molecular weight of 588.61 g/mol. Its IUPAC name is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-4-methylbenzoic acid.
Molecular Properties
| Compound Name | 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-4-methylbenzoic acid |
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| PubChem CID | 69497134 |
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| Molecular Formula | C32H30F2N4O5 |
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| Molecular Weight | 588.61 g/mol |
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| Exact Mass | 588.22 |
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| IUPAC Name | 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-4-methylbenzoic acid |
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| SMILES | Cc1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)c(C(=O)N3CCN(C)CC3)c2F)c1 |
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| InChI | InChI=1S/C32H30F2N4O5/c1-19-9-10-24(32(40)41)25(15-19)43-30-28(34)26(31(39)38-13-11-37(2)12-14-38)27(33)29(36-30)42-23-8-4-7-22(17-23)21-6-3-5-20(16-21)18-35/h3-10,15-17H,11-14,18,35H2,1-2H3,(H,40,41) |
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| InChIKey | QPPUJKQIFNMHJN-UHFFFAOYSA-N |
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| XLogP | 5.46 |
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| TPSA | 118.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 588.61 |
| LogP ≤ 5 | 5.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-4-methylbenzoic acid?
The IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-4-methylbenzoic acid (CID 69497134) is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-4-methylbenzoic acid.
What is the SMILES notation for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-4-methylbenzoic acid?
The canonical SMILES for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)c(C(=O)N3CCN(C)CC3)c2F)c1.
What is the InChIKey of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-4-methylbenzoic acid?
The InChIKey is QPPUJKQIFNMHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2N4O5/c1-19-9-10-24(32(40)41)25(15-19)43-30-28(34)26(31(39)38-13-11-37(2)12-14-38)27(33)29(36-30)42-23-8-4-7-22(17-23)21-6-3-5-20(16-21)18-35/h3-10,15-17H,11-14,18,35H2,1-2H3,(H,40,41).
What are the key properties of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-4-methylbenzoic acid?
2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-4-methylbenzoic acid has a molecular weight of 588.61 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]oxy]-4-methylbenzoic acid is sourced from PubChem (CID 69497134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).