About N-[4-fluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide
N-[4-fluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide (PubChem CID 66646888) has the molecular formula C25H17F4N5O4S
and a molecular weight of 559.50 g/mol. Its IUPAC name is N-[4-fluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide.
Molecular Properties
| Compound Name | N-[4-fluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide |
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| PubChem CID | 66646888 |
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| Molecular Formula | C25H17F4N5O4S |
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| Molecular Weight | 559.50 g/mol |
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| Exact Mass | 559.09 |
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| IUPAC Name | N-[4-fluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide |
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| SMILES | Cn1cc(-c2cnc3[nH]cc(C(=O)c4cc(NS(=O)(=O)c5cccc(OC(F)(F)F)c5)ccc4F)c3c2)cn1 |
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| InChI | InChI=1S/C25H17F4N5O4S/c1-34-13-15(11-32-34)14-7-19-21(12-31-24(19)30-10-14)23(35)20-8-16(5-6-22(20)26)33-39(36,37)18-4-2-3-17(9-18)38-25(27,28)29/h2-13,33H,1H3,(H,30,31) |
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| InChIKey | XWTXIUQCOZUMHL-UHFFFAOYSA-N |
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| XLogP | 5.03 |
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| TPSA | 118.97 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 559.50 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-fluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[4-fluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide (CID 66646888) is N-[4-fluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-fluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-fluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide is Cn1cc(-c2cnc3[nH]cc(C(=O)c4cc(NS(=O)(=O)c5cccc(OC(F)(F)F)c5)ccc4F)c3c2)cn1.
What is the InChIKey of N-[4-fluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is XWTXIUQCOZUMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N5O4S/c1-34-13-15(11-32-34)14-7-19-21(12-31-24(19)30-10-14)23(35)20-8-16(5-6-22(20)26)33-39(36,37)18-4-2-3-17(9-18)38-25(27,28)29/h2-13,33H,1H3,(H,30,31).
What are the key properties of N-[4-fluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide?
N-[4-fluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 559.50 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 66646888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).