About N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide (PubChem CID 118879871) has the molecular formula C26H20ClFN4O2
and a molecular weight of 474.92 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide.
Molecular Properties
| Compound Name | N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide |
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| PubChem CID | 118879871 |
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| Molecular Formula | C26H20ClFN4O2 |
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| Molecular Weight | 474.92 g/mol |
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| Exact Mass | 474.13 |
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| IUPAC Name | N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide |
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| SMILES | O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)c1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c[nH]1 |
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| InChI | InChI=1S/C26H20ClFN4O2/c27-21-9-16(6-7-22(21)28)24(14-33)32-26(34)23-10-18(12-29-23)20-13-31-25-19(20)8-17(11-30-25)15-4-2-1-3-5-15/h1-13,24,29,33H,14H2,(H,30,31)(H,32,34)/t24-/m1/s1 |
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| InChIKey | JMQADOPJNFFVGJ-XMMPIXPASA-N |
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| XLogP | 5.48 |
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| TPSA | 93.80 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 474.92 |
| LogP ≤ 5 | 5.48 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 3 |
Analyze N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide (CID 118879871) is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide is O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)c1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c[nH]1.
What is the InChIKey of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is JMQADOPJNFFVGJ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H20ClFN4O2/c27-21-9-16(6-7-22(21)28)24(14-33)32-26(34)23-10-18(12-29-23)20-13-31-25-19(20)8-17(11-30-25)15-4-2-1-3-5-15/h1-13,24,29,33H,14H2,(H,30,31)(H,32,34)/t24-/m1/s1.
What are the key properties of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide?
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 474.92 g/mol, XLogP of 5.48, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 118879871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).