About N-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
N-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (PubChem CID 146455873) has the molecular formula C29H30FN5O2
and a molecular weight of 499.59 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.
Molecular Properties
| Compound Name | N-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide |
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| PubChem CID | 146455873 |
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| Molecular Formula | C29H30FN5O2 |
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| Molecular Weight | 499.59 g/mol |
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| Exact Mass | 499.24 |
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| IUPAC Name | N-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide |
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| SMILES | [H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2cc(OC)ccn2)C2CC2)cc(-c2ccc(F)cc2C)c1 |
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| InChI | InChI=1S/C29H30FN5O2/c1-18-12-23(30)6-7-25(18)21-13-19(17-35-11-10-34(2)29(35)31)14-22(15-21)28(36)33-27(20-4-5-20)26-16-24(37-3)8-9-32-26/h6-16,20,27,31H,4-5,17H2,1-3H3,(H,33,36)/b31-29+/t27-/m0/s1 |
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| InChIKey | JMMNYJULKRGWMJ-JJBDKIEMSA-N |
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| XLogP | 4.75 |
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| TPSA | 84.93 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 499.59 |
| LogP ≤ 5 | 4.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The IUPAC name of N-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (CID 146455873) is N-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2cc(OC)ccn2)C2CC2)cc(-c2ccc(F)cc2C)c1.
What is the InChIKey of N-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
The InChIKey is JMMNYJULKRGWMJ-JJBDKIEMSA-N. The full InChI is InChI=1S/C29H30FN5O2/c1-18-12-23(30)6-7-25(18)21-13-19(17-35-11-10-34(2)29(35)31)14-22(15-21)28(36)33-27(20-4-5-20)26-16-24(37-3)8-9-32-26/h6-16,20,27,31H,4-5,17H2,1-3H3,(H,33,36)/b31-29+/t27-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?
N-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide has a molecular weight of 499.59 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(4-methoxy-2-pyridinyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is sourced from PubChem (CID 146455873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).