About tert-butyl (3S)-3-[[5-chloro-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate
tert-butyl (3S)-3-[[5-chloro-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 153493420) has the molecular formula C24H24ClFN4O2
and a molecular weight of 454.93 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[5-chloro-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (3S)-3-[[5-chloro-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate |
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| PubChem CID | 153493420 |
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| Molecular Formula | C24H24ClFN4O2 |
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| Molecular Weight | 454.93 g/mol |
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| Exact Mass | 454.16 |
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| IUPAC Name | tert-butyl (3S)-3-[[5-chloro-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate |
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| SMILES | [C-]#[N+]c1ccc(-c2c(Cl)ncc3c2ccn3C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1F |
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| InChI | InChI=1S/C24H24ClFN4O2/c1-24(2,3)32-23(31)30-9-7-15(14-30)13-29-10-8-17-20(29)12-28-22(25)21(17)16-5-6-19(27-4)18(26)11-16/h5-6,8,10-12,15H,7,9,13-14H2,1-3H3/t15-/m0/s1 |
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| InChIKey | FUENPEJVGGWPHA-HNNXBMFYSA-N |
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| XLogP | 6.30 |
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| TPSA | 51.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 454.93 |
| LogP ≤ 5 | 6.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (3S)-3-[[5-chloro-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[5-chloro-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate (CID 153493420) is tert-butyl (3S)-3-[[5-chloro-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[5-chloro-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[5-chloro-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate is [C-]#[N+]c1ccc(-c2c(Cl)ncc3c2ccn3C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1F.
What is the InChIKey of tert-butyl (3S)-3-[[5-chloro-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is FUENPEJVGGWPHA-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H24ClFN4O2/c1-24(2,3)32-23(31)30-9-7-15(14-30)13-29-10-8-17-20(29)12-28-22(25)21(17)16-5-6-19(27-4)18(26)11-16/h5-6,8,10-12,15H,7,9,13-14H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[5-chloro-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[5-chloro-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 454.93 g/mol, XLogP of 6.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[5-chloro-4-(3-fluoro-4-isocyanophenyl)pyrrolo[2,3-c]pyridin-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 153493420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).