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

C31H34F4N6O — CID 146455822

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

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]benzamide (PubChem CID 146455822) has the molecular formula C31H34F4N6O and a molecular weight of 582.65 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]benzamide
• PubChem CID: 146455822
• Molecular Formula: C31H34F4N6O
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.27
• IUPAC Name: N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]benzamide
• SMILES: [H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cn(CC(C)C)nc2C(F)(F)F)c1
• InChI: InChI=1S/C31H34F4N6O/c1-18(2)15-41-17-25(28(38-41)31(33,34)35)23-12-20(16-40-10-9-39(4)30(40)36)13-24(14-23)29(42)37-27(21-5-6-21)22-7-8-26(32)19(3)11-22/h7-14,17-18,21,27,36H,5-6,15-16H2,1-4H3,(H,37,42)/b36-30+/t27-/m0/s1
• InChIKey: YPQZSRCVXTYTLL-POVBJISLSA-N
• XLogP: 6.22
• TPSA: 80.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.65
LogP ≤ 5	6.22
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-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]benzamide?

The IUPAC name of N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]benzamide (CID 146455822) is N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

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

The canonical SMILES for N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@H](c2ccc(F)c(C)c2)C2CC2)cc(-c2cn(CC(C)C)nc2C(F)(F)F)c1.

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

The InChIKey is YPQZSRCVXTYTLL-POVBJISLSA-N. The full InChI is InChI=1S/C31H34F4N6O/c1-18(2)15-41-17-25(28(38-41)31(33,34)35)23-12-20(16-40-10-9-39(4)30(40)36)13-24(14-23)29(42)37-27(21-5-6-21)22-7-8-26(32)19(3)11-22/h7-14,17-18,21,27,36H,5-6,15-16H2,1-4H3,(H,37,42)/b36-30+/t27-/m0/s1.

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

N-[(S)-cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]benzamide has a molecular weight of 582.65 g/mol, XLogP of 6.22, 9 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-[(2-imino-3-methylimidazol-1-yl)methyl]-5-[1-(2-methylpropyl)-3-(trifluoromethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 146455822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).