About N-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-5-methylthiophene-2-carboxamide
N-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-5-methylthiophene-2-carboxamide (PubChem CID 74220574) has the molecular formula C23H19FN6OS
and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-5-methylthiophene-2-carboxamide.
Molecular Properties
| Compound Name | N-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-5-methylthiophene-2-carboxamide |
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| PubChem CID | 74220574 |
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| Molecular Formula | C23H19FN6OS |
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| Molecular Weight | 446.51 g/mol |
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| Exact Mass | 446.13 |
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| IUPAC Name | N-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-5-methylthiophene-2-carboxamide |
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| SMILES | Cc1ccc(C(=O)NCc2ccc(-c3ncnc4[nH]c(-c5cnn(C)c5)cc34)cc2F)s1 |
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| InChI | InChI=1S/C23H19FN6OS/c1-13-3-6-20(32-13)23(31)25-9-15-5-4-14(7-18(15)24)21-17-8-19(16-10-28-30(2)11-16)29-22(17)27-12-26-21/h3-8,10-12H,9H2,1-2H3,(H,25,31)(H,26,27,29) |
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| InChIKey | PHIZKMSQATVKLJ-UHFFFAOYSA-N |
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| XLogP | 4.46 |
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| TPSA | 88.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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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 | 446.51 |
| LogP ≤ 5 | 4.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-5-methylthiophene-2-carboxamide (CID 74220574) is N-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-5-methylthiophene-2-carboxamide is Cc1ccc(C(=O)NCc2ccc(-c3ncnc4[nH]c(-c5cnn(C)c5)cc34)cc2F)s1.
What is the InChIKey of N-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-5-methylthiophene-2-carboxamide?
The InChIKey is PHIZKMSQATVKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6OS/c1-13-3-6-20(32-13)23(31)25-9-15-5-4-14(7-18(15)24)21-17-8-19(16-10-28-30(2)11-16)29-22(17)27-12-26-21/h3-8,10-12H,9H2,1-2H3,(H,25,31)(H,26,27,29).
What are the key properties of N-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-5-methylthiophene-2-carboxamide?
N-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-5-methylthiophene-2-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 74220574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).