N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(1-ethyl-3-methylpyrazol-4-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide

C29H33FN6O — CID 146455852

About N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(1-ethyl-3-methylpyrazol-4-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(1-ethyl-3-methylpyrazol-4-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (PubChem CID 146455852) has the molecular formula C29H33FN6O and a molecular weight of 500.62 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(1-ethyl-3-methylpyrazol-4-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(1-ethyl-3-methylpyrazol-4-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
• PubChem CID: 146455852
• Molecular Formula: C29H33FN6O
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.27
• IUPAC Name: N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(1-ethyl-3-methylpyrazol-4-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
• SMILES: [H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cn(CC)nc2C)c1
• InChI: InChI=1S/C29H33FN6O/c1-5-36-17-25(19(3)33-36)23-13-20(16-35-11-10-34(4)29(35)31)14-24(15-23)28(37)32-27(21-6-7-21)22-8-9-26(30)18(2)12-22/h8-15,17,21,27,31H,5-7,16H2,1-4H3,(H,32,37)/b31-29+/t27-/m0/s1
• InChIKey: HSEMHGVCDWCOFF-JJBDKIEMSA-N
• XLogP: 4.87
• TPSA: 80.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(1-ethyl-3-methylpyrazol-4-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?

The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(1-ethyl-3-methylpyrazol-4-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (CID 146455852) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(1-ethyl-3-methylpyrazol-4-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

What is the SMILES notation for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(1-ethyl-3-methylpyrazol-4-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?

The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(1-ethyl-3-methylpyrazol-4-yl)-5-[(2-imino-3-methylimidazol-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)c1.

What is the InChIKey of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(1-ethyl-3-methylpyrazol-4-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?

The InChIKey is HSEMHGVCDWCOFF-JJBDKIEMSA-N. The full InChI is InChI=1S/C29H33FN6O/c1-5-36-17-25(19(3)33-36)23-13-20(16-35-11-10-34(4)29(35)31)14-24(15-23)28(37)32-27(21-6-7-21)22-8-9-26(30)18(2)12-22/h8-15,17,21,27,31H,5-7,16H2,1-4H3,(H,32,37)/b31-29+/t27-/m0/s1.

What are the key properties of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(1-ethyl-3-methylpyrazol-4-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-(1-ethyl-3-methylpyrazol-4-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide has a molecular weight of 500.62 g/mol, XLogP of 4.87, 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-fluoro-3-methylphenyl)methyl]-3-(1-ethyl-3-methylpyrazol-4-yl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is sourced from PubChem (CID 146455852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).