About 4-[[[4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]benzoic acid
4-[[[4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]benzoic acid (PubChem CID 91152620) has the molecular formula C22H17F3N6O3
and a molecular weight of 470.41 g/mol. Its IUPAC name is 4-[[[4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]benzoic acid.
Molecular Properties
| Compound Name | 4-[[[4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]benzoic acid |
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| PubChem CID | 91152620 |
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| Molecular Formula | C22H17F3N6O3 |
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| Molecular Weight | 470.41 g/mol |
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| Exact Mass | 470.13 |
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| IUPAC Name | 4-[[[4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]benzoic acid |
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| SMILES | O=C(O)c1ccc(CNc2c[nH]c3c(C(=O)NCc4ccnc(C(F)(F)F)c4)ncnc23)cc1 |
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| InChI | InChI=1S/C22H17F3N6O3/c23-22(24,25)16-7-13(5-6-26-16)9-29-20(32)19-18-17(30-11-31-19)15(10-28-18)27-8-12-1-3-14(4-2-12)21(33)34/h1-7,10-11,27-28H,8-9H2,(H,29,32)(H,33,34) |
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| InChIKey | IILGPXAMIVZULV-UHFFFAOYSA-N |
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| XLogP | 3.61 |
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| TPSA | 132.89 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 470.41 |
| LogP ≤ 5 | 3.61 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[[4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]benzoic acid (CID 91152620) is 4-[[[4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNc2c[nH]c3c(C(=O)NCc4ccnc(C(F)(F)F)c4)ncnc23)cc1.
What is the InChIKey of 4-[[[4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]benzoic acid?
The InChIKey is IILGPXAMIVZULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O3/c23-22(24,25)16-7-13(5-6-26-16)9-29-20(32)19-18-17(30-11-31-19)15(10-28-18)27-8-12-1-3-14(4-2-12)21(33)34/h1-7,10-11,27-28H,8-9H2,(H,29,32)(H,33,34).
What are the key properties of 4-[[[4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]benzoic acid?
4-[[[4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]benzoic acid has a molecular weight of 470.41 g/mol, XLogP of 3.61, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 91152620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).