About N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118008327) has the molecular formula C22H17ClF5N5O3S
and a molecular weight of 561.92 g/mol. Its IUPAC name is N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
Molecular Properties
| Compound Name | N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide |
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| PubChem CID | 118008327 |
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| Molecular Formula | C22H17ClF5N5O3S |
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| Molecular Weight | 561.92 g/mol |
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| Exact Mass | 561.07 |
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| IUPAC Name | N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide |
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| SMILES | O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl)C1CC(F)CN1S(=O)(=O)c1ccc(F)cc1 |
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| InChI | InChI=1S/C22H17ClF5N5O3S/c23-17-10-29-18(13-8-31-21(32-9-13)22(26,27)28)5-12(17)7-30-20(34)19-6-15(25)11-33(19)37(35,36)16-3-1-14(24)2-4-16/h1-5,8-10,15,19H,6-7,11H2,(H,30,34) |
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| InChIKey | LNPOPNHAJSGXPH-UHFFFAOYSA-N |
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| XLogP | 3.77 |
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| TPSA | 105.15 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 561.92 |
| LogP ≤ 5 | 3.77 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118008327) is N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl)C1CC(F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is LNPOPNHAJSGXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF5N5O3S/c23-17-10-29-18(13-8-31-21(32-9-13)22(26,27)28)5-12(17)7-30-20(34)19-6-15(25)11-33(19)37(35,36)16-3-1-14(24)2-4-16/h1-5,8-10,15,19H,6-7,11H2,(H,30,34).
What are the key properties of N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 561.92 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118008327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).