About N-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenyl]cyclopropanecarboxamide
N-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenyl]cyclopropanecarboxamide (PubChem CID 118537509) has the molecular formula C34H29N5O4S
and a molecular weight of 603.70 g/mol. Its IUPAC name is N-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenyl]cyclopropanecarboxamide.
Molecular Properties
| Compound Name | N-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenyl]cyclopropanecarboxamide |
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| PubChem CID | 118537509 |
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| Molecular Formula | C34H29N5O4S |
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| Molecular Weight | 603.70 g/mol |
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| Exact Mass | 603.19 |
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| IUPAC Name | N-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenyl]cyclopropanecarboxamide |
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| SMILES | N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1NC(=O)C1CC1 |
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| InChI | InChI=1S/C34H29N5O4S/c35-22-26-20-25(10-13-31(26)37-34(40)24-6-7-24)29-14-15-36-33-30(29)21-32(39(33)44(41,42)28-4-2-1-3-5-28)23-8-11-27(12-9-23)38-16-18-43-19-17-38/h1-5,8-15,20-21,24H,6-7,16-19H2,(H,37,40) |
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| InChIKey | UZIKOLPAFNGHGZ-UHFFFAOYSA-N |
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| XLogP | 5.66 |
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| TPSA | 117.32 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 603.70 |
| LogP ≤ 5 | 5.66 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenyl]cyclopropanecarboxamide (CID 118537509) is N-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenyl]cyclopropanecarboxamide is N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1NC(=O)C1CC1.
What is the InChIKey of N-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenyl]cyclopropanecarboxamide?
The InChIKey is UZIKOLPAFNGHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N5O4S/c35-22-26-20-25(10-13-31(26)37-34(40)24-6-7-24)29-14-15-36-33-30(29)21-32(39(33)44(41,42)28-4-2-1-3-5-28)23-8-11-27(12-9-23)38-16-18-43-19-17-38/h1-5,8-15,20-21,24H,6-7,16-19H2,(H,37,40).
What are the key properties of N-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenyl]cyclopropanecarboxamide?
N-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenyl]cyclopropanecarboxamide has a molecular weight of 603.70 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenyl]cyclopropanecarboxamide is sourced from PubChem (CID 118537509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).