About 1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 46232635) has the molecular formula C27H23F4N5O4S
and a molecular weight of 589.57 g/mol. Its IUPAC name is 1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
Molecular Properties
| Compound Name | 1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide |
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| PubChem CID | 46232635 |
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| Molecular Formula | C27H23F4N5O4S |
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| Molecular Weight | 589.57 g/mol |
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| Exact Mass | 589.14 |
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| IUPAC Name | 1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide |
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| SMILES | CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)CN)c2)c(F)c1 |
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| InChI | InChI=1S/C27H23F4N5O4S/c1-41(39,40)23-8-3-2-7-19(23)17-9-10-21(20(28)12-17)34-26(38)22-13-24(27(29,30)31)35-36(22)18-6-4-5-16(11-18)15-33-25(37)14-32/h2-13H,14-15,32H2,1H3,(H,33,37)(H,34,38) |
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| InChIKey | QRYMLCSUZBXJMU-UHFFFAOYSA-N |
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| XLogP | 3.93 |
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| TPSA | 136.18 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 589.57 |
| LogP ≤ 5 | 3.93 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 46232635) is 1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)CN)c2)c(F)c1.
What is the InChIKey of 1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is QRYMLCSUZBXJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N5O4S/c1-41(39,40)23-8-3-2-7-19(23)17-9-10-21(20(28)12-17)34-26(38)22-13-24(27(29,30)31)35-36(22)18-6-4-5-16(11-18)15-33-25(37)14-32/h2-13H,14-15,32H2,1H3,(H,33,37)(H,34,38).
What are the key properties of 1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 589.57 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2-aminoacetyl)amino]methyl]phenyl]-N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 46232635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).