About methyl N-[(2S)-1-[[4-[5-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
methyl N-[(2S)-1-[[4-[5-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 51034121) has the molecular formula C19H21ClFN7O4S
and a molecular weight of 497.94 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[4-[5-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.
Molecular Properties
| Compound Name | methyl N-[(2S)-1-[[4-[5-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate |
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| PubChem CID | 51034121 |
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| Molecular Formula | C19H21ClFN7O4S |
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| Molecular Weight | 497.94 g/mol |
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| Exact Mass | 497.10 |
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| IUPAC Name | methyl N-[(2S)-1-[[4-[5-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate |
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| SMILES | COC(=O)N[C@@H](C)CNc1nccc(-c2cn[nH]c2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1 |
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| InChI | InChI=1S/C19H21ClFN7O4S/c1-10(25-19(29)32-2)8-23-18-22-5-4-14(26-18)13-9-24-27-17(13)12-6-11(20)7-15(16(12)21)28-33(3,30)31/h4-7,9-10,28H,8H2,1-3H3,(H,24,27)(H,25,29)(H,22,23,26)/t10-/m0/s1 |
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| InChIKey | WOXRHSRZAMPSON-JTQLQIEISA-N |
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| XLogP | 2.85 |
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| TPSA | 150.99 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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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 | 497.94 |
| LogP ≤ 5 | 2.85 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze methyl N-[(2S)-1-[[4-[5-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl N-[(2S)-1-[[4-[5-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[4-[5-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 51034121) is methyl N-[(2S)-1-[[4-[5-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[4-[5-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[4-[5-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is COC(=O)N[C@@H](C)CNc1nccc(-c2cn[nH]c2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1.
What is the InChIKey of methyl N-[(2S)-1-[[4-[5-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
The InChIKey is WOXRHSRZAMPSON-JTQLQIEISA-N. The full InChI is InChI=1S/C19H21ClFN7O4S/c1-10(25-19(29)32-2)8-23-18-22-5-4-14(26-18)13-9-24-27-17(13)12-6-11(20)7-15(16(12)21)28-33(3,30)31/h4-7,9-10,28H,8H2,1-3H3,(H,24,27)(H,25,29)(H,22,23,26)/t10-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[4-[5-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?
methyl N-[(2S)-1-[[4-[5-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 497.94 g/mol, XLogP of 2.85, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[4-[5-[5-chloro-2-fluoro-3-(methanesulfonamido)phenyl]-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 51034121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).