About N-[3-[[[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
N-[3-[[[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 71277639) has the molecular formula C20H20N8O2S
and a molecular weight of 436.50 g/mol. Its IUPAC name is N-[3-[[[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.
Molecular Properties
| Compound Name | N-[3-[[[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide |
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| PubChem CID | 71277639 |
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| Molecular Formula | C20H20N8O2S |
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| Molecular Weight | 436.50 g/mol |
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| Exact Mass | 436.14 |
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| IUPAC Name | N-[3-[[[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide |
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| SMILES | CN(c1ncccc1CNc1c(C#N)cnc2[nH]c(-c3cnn(C)c3)cc12)S(C)(=O)=O |
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| InChI | InChI=1S/C20H20N8O2S/c1-27-12-15(11-25-27)17-7-16-18(14(8-21)10-24-19(16)26-17)23-9-13-5-4-6-22-20(13)28(2)31(3,29)30/h4-7,10-12H,9H2,1-3H3,(H2,23,24,26) |
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| InChIKey | BWTAAHPQNOKJBT-UHFFFAOYSA-N |
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| XLogP | 2.24 |
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| TPSA | 132.59 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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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 | 436.50 |
| LogP ≤ 5 | 2.24 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze N-[3-[[[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[[[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (CID 71277639) is N-[3-[[[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[[[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[[[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is CN(c1ncccc1CNc1c(C#N)cnc2[nH]c(-c3cnn(C)c3)cc12)S(C)(=O)=O.
What is the InChIKey of N-[3-[[[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The InChIKey is BWTAAHPQNOKJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O2S/c1-27-12-15(11-25-27)17-7-16-18(14(8-21)10-24-19(16)26-17)23-9-13-5-4-6-22-20(13)28(2)31(3,29)30/h4-7,10-12H,9H2,1-3H3,(H2,23,24,26).
What are the key properties of N-[3-[[[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
N-[3-[[[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 436.50 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 71277639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).