About 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid
4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid (PubChem CID 25100118) has the molecular formula C36H38FN5O3
and a molecular weight of 607.73 g/mol. Its IUPAC name is 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid.
Molecular Properties
| Compound Name | 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid |
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| PubChem CID | 25100118 |
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| Molecular Formula | C36H38FN5O3 |
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| Molecular Weight | 607.73 g/mol |
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| Exact Mass | 607.30 |
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| IUPAC Name | 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid |
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| SMILES | Cc1cc2ccc(NC(=O)c3cnn(C(C)(C)C)c3-c3ccc(F)cc3)cc2n1CCC1CCN(c2ccc(C(=O)O)cc2)C1 |
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| InChI | InChI=1S/C36H38FN5O3/c1-23-19-27-7-12-29(39-34(43)31-21-38-42(36(2,3)4)33(31)25-5-10-28(37)11-6-25)20-32(27)41(23)18-16-24-15-17-40(22-24)30-13-8-26(9-14-30)35(44)45/h5-14,19-21,24H,15-18,22H2,1-4H3,(H,39,43)(H,44,45) |
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| InChIKey | BLJVHAYFNZSFFW-UHFFFAOYSA-N |
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| XLogP | 7.57 |
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| TPSA | 92.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 607.73 |
| LogP ≤ 5 | 7.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid (CID 25100118) is 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid is Cc1cc2ccc(NC(=O)c3cnn(C(C)(C)C)c3-c3ccc(F)cc3)cc2n1CCC1CCN(c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid?
The InChIKey is BLJVHAYFNZSFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38FN5O3/c1-23-19-27-7-12-29(39-34(43)31-21-38-42(36(2,3)4)33(31)25-5-10-28(37)11-6-25)20-32(27)41(23)18-16-24-15-17-40(22-24)30-13-8-26(9-14-30)35(44)45/h5-14,19-21,24H,15-18,22H2,1-4H3,(H,39,43)(H,44,45).
What are the key properties of 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid?
4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid has a molecular weight of 607.73 g/mol, XLogP of 7.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[6-[[1-tert-butyl-5-(4-fluorophenyl)pyrazole-4-carbonyl]amino]-2-methylindol-1-yl]ethyl]pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 25100118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).