About N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide
N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide (PubChem CID 156635829) has the molecular formula C28H22FN5O3S
and a molecular weight of 527.58 g/mol. Its IUPAC name is N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide.
Molecular Properties
| Compound Name | N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide |
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| PubChem CID | 156635829 |
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| Molecular Formula | C28H22FN5O3S |
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| Molecular Weight | 527.58 g/mol |
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| Exact Mass | 527.14 |
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| IUPAC Name | N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide |
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| SMILES | O=C(c1cccc(NS(=O)(=O)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3cnc(C4CC4)nc3)cc12 |
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| InChI | InChI=1S/C28H22FN5O3S/c29-25-21(7-4-8-24(25)34-38(36,37)16-17-5-2-1-3-6-17)26(35)23-15-33-28-22(23)11-19(12-32-28)20-13-30-27(31-14-20)18-9-10-18/h1-8,11-15,18,34H,9-10,16H2,(H,32,33) |
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| InChIKey | AFFJTSUEUAVTPG-UHFFFAOYSA-N |
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| XLogP | 5.21 |
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| TPSA | 117.70 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 527.58 |
| LogP ≤ 5 | 5.21 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide (CID 156635829) is N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide is O=C(c1cccc(NS(=O)(=O)Cc2ccccc2)c1F)c1c[nH]c2ncc(-c3cnc(C4CC4)nc3)cc12.
What is the InChIKey of N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide?
The InChIKey is AFFJTSUEUAVTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O3S/c29-25-21(7-4-8-24(25)34-38(36,37)16-17-5-2-1-3-6-17)26(35)23-15-33-28-22(23)11-19(12-32-28)20-13-30-27(31-14-20)18-9-10-18/h1-8,11-15,18,34H,9-10,16H2,(H,32,33).
What are the key properties of N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide?
N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide has a molecular weight of 527.58 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2-fluorophenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 156635829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).