About N-[2-chloro-3-cyano-5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide
N-[2-chloro-3-cyano-5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide (PubChem CID 162662774) has the molecular formula C24H24ClN7O2S
and a molecular weight of 510.02 g/mol. Its IUPAC name is N-[2-chloro-3-cyano-5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[2-chloro-3-cyano-5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide |
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| PubChem CID | 162662774 |
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| Molecular Formula | C24H24ClN7O2S |
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| Molecular Weight | 510.02 g/mol |
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| Exact Mass | 509.14 |
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| IUPAC Name | N-[2-chloro-3-cyano-5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide |
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| SMILES | CN1CCC(n2cc(-c3cnc4[nH]cc(-c5cc(C#N)c(Cl)c(NS(C)(=O)=O)c5)c4c3)cn2)CC1 |
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| InChI | InChI=1S/C24H24ClN7O2S/c1-31-5-3-19(4-6-31)32-14-18(12-29-32)17-8-20-21(13-28-24(20)27-11-17)15-7-16(10-26)23(25)22(9-15)30-35(2,33)34/h7-9,11-14,19,30H,3-6H2,1-2H3,(H,27,28) |
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| InChIKey | JYGMHAWAUDNFTL-UHFFFAOYSA-N |
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| XLogP | 4.26 |
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| TPSA | 119.70 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.02 |
| LogP ≤ 5 | 4.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze N-[2-chloro-3-cyano-5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[2-chloro-3-cyano-5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-chloro-3-cyano-5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide (CID 162662774) is N-[2-chloro-3-cyano-5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-chloro-3-cyano-5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-chloro-3-cyano-5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide is CN1CCC(n2cc(-c3cnc4[nH]cc(-c5cc(C#N)c(Cl)c(NS(C)(=O)=O)c5)c4c3)cn2)CC1.
What is the InChIKey of N-[2-chloro-3-cyano-5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide?
The InChIKey is JYGMHAWAUDNFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN7O2S/c1-31-5-3-19(4-6-31)32-14-18(12-29-32)17-8-20-21(13-28-24(20)27-11-17)15-7-16(10-26)23(25)22(9-15)30-35(2,33)34/h7-9,11-14,19,30H,3-6H2,1-2H3,(H,27,28).
What are the key properties of N-[2-chloro-3-cyano-5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide?
N-[2-chloro-3-cyano-5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide has a molecular weight of 510.02 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-3-cyano-5-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 162662774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).