3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzamide

C27H28F3N7O2 — CID 146455776

About 3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzamide

3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzamide (PubChem CID 146455776) has the molecular formula C27H28F3N7O2 and a molecular weight of 539.56 g/mol. Its IUPAC name is 3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzamide
• PubChem CID: 146455776
• Molecular Formula: C27H28F3N7O2
• Molecular Weight: 539.56 g/mol
• Exact Mass: 539.23
• IUPAC Name: 3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzamide
• SMILES: [H]/N=c1/n(Cc2cc(C(=O)NCc3ccc(=O)n(C)c3)cc(-c3cn(CC)nc3C(F)(F)F)c2)ccn1C1CC1
• InChI: InChI=1S/C27H28F3N7O2/c1-3-36-16-22(24(33-36)27(28,29)30)19-10-18(15-35-8-9-37(26(35)31)21-5-6-21)11-20(12-19)25(39)32-13-17-4-7-23(38)34(2)14-17/h4,7-12,14,16,21,31H,3,5-6,13,15H2,1-2H3,(H,32,39)/b31-26-
• InChIKey: LGXXBAMZIVGJEP-ZXPTYKNPSA-N
• XLogP: 3.68
• TPSA: 102.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.56
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzamide?

The IUPAC name of 3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzamide (CID 146455776) is 3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzamide.

What is the SMILES notation for 3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzamide?

The canonical SMILES for 3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzamide is [H]/N=c1/n(Cc2cc(C(=O)NCc3ccc(=O)n(C)c3)cc(-c3cn(CC)nc3C(F)(F)F)c2)ccn1C1CC1.

What is the InChIKey of 3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzamide?

The InChIKey is LGXXBAMZIVGJEP-ZXPTYKNPSA-N. The full InChI is InChI=1S/C27H28F3N7O2/c1-3-36-16-22(24(33-36)27(28,29)30)19-10-18(15-35-8-9-37(26(35)31)21-5-6-21)11-20(12-19)25(39)32-13-17-4-7-23(38)34(2)14-17/h4,7-12,14,16,21,31H,3,5-6,13,15H2,1-2H3,(H,32,39)/b31-26-.

What are the key properties of 3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzamide?

3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzamide has a molecular weight of 539.56 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-cyclopropyl-2-iminoimidazol-1-yl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(1-methyl-6-oxo-3-pyridinyl)methyl]benzamide is sourced from PubChem (CID 146455776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).