About N-[(4-methylbenzoyl)amino]-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpyrrolidine-1-carboximidamide
N-[(4-methylbenzoyl)amino]-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpyrrolidine-1-carboximidamide (PubChem CID 131801155) has the molecular formula C27H25F3N6O3S2
and a molecular weight of 602.66 g/mol. Its IUPAC name is N-[(4-methylbenzoyl)amino]-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpyrrolidine-1-carboximidamide.
Molecular Properties
| Compound Name | N-[(4-methylbenzoyl)amino]-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpyrrolidine-1-carboximidamide |
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| PubChem CID | 131801155 |
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| Molecular Formula | C27H25F3N6O3S2 |
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| Molecular Weight | 602.66 g/mol |
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| Exact Mass | 602.14 |
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| IUPAC Name | N-[(4-methylbenzoyl)amino]-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpyrrolidine-1-carboximidamide |
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| SMILES | Cc1ccc(C(=O)NNC(=NS(=O)(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3cccs3)cc2)N2CCCC2)cc1 |
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| InChI | InChI=1S/C27H25F3N6O3S2/c1-18-6-8-19(9-7-18)25(37)31-32-26(35-14-2-3-15-35)34-41(38,39)21-12-10-20(11-13-21)36-22(23-5-4-16-40-23)17-24(33-36)27(28,29)30/h4-13,16-17H,2-3,14-15H2,1H3,(H,31,37)(H,32,34) |
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| InChIKey | FPHDAMLVFFWTQL-UHFFFAOYSA-N |
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| XLogP | 5.00 |
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| TPSA | 108.69 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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 602.66 |
| LogP ≤ 5 | 5.00 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(4-methylbenzoyl)amino]-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[(4-methylbenzoyl)amino]-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpyrrolidine-1-carboximidamide (CID 131801155) is N-[(4-methylbenzoyl)amino]-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[(4-methylbenzoyl)amino]-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[(4-methylbenzoyl)amino]-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpyrrolidine-1-carboximidamide is Cc1ccc(C(=O)NNC(=NS(=O)(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3cccs3)cc2)N2CCCC2)cc1.
What is the InChIKey of N-[(4-methylbenzoyl)amino]-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpyrrolidine-1-carboximidamide?
The InChIKey is FPHDAMLVFFWTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O3S2/c1-18-6-8-19(9-7-18)25(37)31-32-26(35-14-2-3-15-35)34-41(38,39)21-12-10-20(11-13-21)36-22(23-5-4-16-40-23)17-24(33-36)27(28,29)30/h4-13,16-17H,2-3,14-15H2,1H3,(H,31,37)(H,32,34).
What are the key properties of N-[(4-methylbenzoyl)amino]-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpyrrolidine-1-carboximidamide?
N-[(4-methylbenzoyl)amino]-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpyrrolidine-1-carboximidamide has a molecular weight of 602.66 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylbenzoyl)amino]-N'-[4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 131801155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).