About N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazolidin-1-yl)methyl]benzamide
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazolidin-1-yl)methyl]benzamide (PubChem CID 146456216) has the molecular formula C29H32F4N6O
and a molecular weight of 556.61 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazolidin-1-yl)methyl]benzamide.
Molecular Properties
| Compound Name | N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazolidin-1-yl)methyl]benzamide |
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| PubChem CID | 146456216 |
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| Molecular Formula | C29H32F4N6O |
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| Molecular Weight | 556.61 g/mol |
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| Exact Mass | 556.26 |
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| IUPAC Name | N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazolidin-1-yl)methyl]benzamide |
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| SMILES | [H]/N=C1\N(C)CCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cn(CC)nc2C(F)(F)F)c1 |
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| InChI | InChI=1S/C29H32F4N6O/c1-4-39-16-23(26(36-39)29(31,32)33)21-12-18(15-38-10-9-37(3)28(38)34)13-22(14-21)27(40)35-25(19-5-6-19)20-7-8-24(30)17(2)11-20/h7-8,11-14,16,19,25,34H,4-6,9-10,15H2,1-3H3,(H,35,40)/b34-28+/t25-/m0/s1 |
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| InChIKey | QJKWIJZWGMXZCI-NULPMLMMSA-N |
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| XLogP | 5.60 |
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| TPSA | 77.25 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 556.61 |
| LogP ≤ 5 | 5.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazolidin-1-yl)methyl]benzamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazolidin-1-yl)methyl]benzamide (CID 146456216) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazolidin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazolidin-1-yl)methyl]benzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazolidin-1-yl)methyl]benzamide is [H]/N=C1\N(C)CCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cn(CC)nc2C(F)(F)F)c1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazolidin-1-yl)methyl]benzamide?
The InChIKey is QJKWIJZWGMXZCI-NULPMLMMSA-N. The full InChI is InChI=1S/C29H32F4N6O/c1-4-39-16-23(26(36-39)29(31,32)33)21-12-18(15-38-10-9-37(3)28(38)34)13-22(14-21)27(40)35-25(19-5-6-19)20-7-8-24(30)17(2)11-20/h7-8,11-14,16,19,25,34H,4-6,9-10,15H2,1-3H3,(H,35,40)/b34-28+/t25-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazolidin-1-yl)methyl]benzamide?
N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazolidin-1-yl)methyl]benzamide has a molecular weight of 556.61 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazolidin-1-yl)methyl]benzamide is sourced from PubChem (CID 146456216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).