About 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(methoxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(methoxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (PubChem CID 42599570) has the molecular formula C24H20ClF4N3O5
and a molecular weight of 541.89 g/mol. Its IUPAC name is 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(methoxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
Molecular Properties
| Compound Name | 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(methoxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid |
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| PubChem CID | 42599570 |
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| Molecular Formula | C24H20ClF4N3O5 |
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| Molecular Weight | 541.89 g/mol |
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| Exact Mass | 541.10 |
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| IUPAC Name | 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(methoxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid |
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| SMILES | COCc1cnc(Oc2cc(C(=O)O)c(N(C(=O)c3ccc(Cl)cn3)C(C)C)cc2F)c(C(F)(F)F)c1 |
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| InChI | InChI=1S/C24H20ClF4N3O5/c1-12(2)32(22(33)18-5-4-14(25)10-30-18)19-8-17(26)20(7-15(19)23(34)35)37-21-16(24(27,28)29)6-13(9-31-21)11-36-3/h4-10,12H,11H2,1-3H3,(H,34,35) |
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| InChIKey | OQXQIPZVRJJPFW-UHFFFAOYSA-N |
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| XLogP | 5.98 |
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| TPSA | 101.85 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 541.89 |
| LogP ≤ 5 | 5.98 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(methoxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The IUPAC name of 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(methoxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid (CID 42599570) is 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(methoxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid.
What is the SMILES notation for 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(methoxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The canonical SMILES for 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(methoxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is COCc1cnc(Oc2cc(C(=O)O)c(N(C(=O)c3ccc(Cl)cn3)C(C)C)cc2F)c(C(F)(F)F)c1.
What is the InChIKey of 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(methoxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
The InChIKey is OQXQIPZVRJJPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF4N3O5/c1-12(2)32(22(33)18-5-4-14(25)10-30-18)19-8-17(26)20(7-15(19)23(34)35)37-21-16(24(27,28)29)6-13(9-31-21)11-36-3/h4-10,12H,11H2,1-3H3,(H,34,35).
What are the key properties of 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(methoxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid?
2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(methoxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid has a molecular weight of 541.89 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[[5-(methoxymethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid is sourced from PubChem (CID 42599570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).