N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide

C28H27F5N6O — CID 146455858

About N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide

N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (PubChem CID 146455858) has the molecular formula C28H27F5N6O and a molecular weight of 558.56 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
• PubChem CID: 146455858
• Molecular Formula: C28H27F5N6O
• Molecular Weight: 558.56 g/mol
• Exact Mass: 558.22
• IUPAC Name: N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-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(F)c2)C2CC2)cc(-c2cn(CC)nc2C(F)(F)F)c1
• InChI: InChI=1S/C28H27F5N6O/c1-3-39-15-21(25(36-39)28(31,32)33)19-10-16(14-38-9-8-37(2)27(38)34)11-20(12-19)26(40)35-24(17-4-5-17)18-6-7-22(29)23(30)13-18/h6-13,15,17,24,34H,3-5,14H2,1-2H3,(H,35,40)/b34-27+/t24-/m0/s1
• InChIKey: UGYLPQAQOHYWFG-GDRWQGFMSA-N
• XLogP: 5.42
• TPSA: 80.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.56
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide?

The IUPAC name of N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (CID 146455858) is N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

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

The canonical SMILES for N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-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(F)c2)C2CC2)cc(-c2cn(CC)nc2C(F)(F)F)c1.

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

The InChIKey is UGYLPQAQOHYWFG-GDRWQGFMSA-N. The full InChI is InChI=1S/C28H27F5N6O/c1-3-39-15-21(25(36-39)28(31,32)33)19-10-16(14-38-9-8-37(2)27(38)34)11-20(12-19)26(40)35-24(17-4-5-17)18-6-7-22(29)23(30)13-18/h6-13,15,17,24,34H,3-5,14H2,1-2H3,(H,35,40)/b34-27+/t24-/m0/s1.

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

N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide has a molecular weight of 558.56 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is sourced from PubChem (CID 146455858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).