2-methyl-2-[4-[3-methyl-2-oxo-5-[4-[5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-3-yl]-2-pyridinyl]imidazol-1-yl]phenyl]propanenitrile

C28H22F3N5O — CID 159455236

About 2-methyl-2-[4-[3-methyl-2-oxo-5-[4-[5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-3-yl]-2-pyridinyl]imidazol-1-yl]phenyl]propanenitrile

2-methyl-2-[4-[3-methyl-2-oxo-5-[4-[5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-3-yl]-2-pyridinyl]imidazol-1-yl]phenyl]propanenitrile (PubChem CID 159455236) has the molecular formula C28H22F3N5O and a molecular weight of 501.51 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-methyl-2-oxo-5-[4-[5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-3-yl]-2-pyridinyl]imidazol-1-yl]phenyl]propanenitrile.

Molecular Properties

• Compound Name: 2-methyl-2-[4-[3-methyl-2-oxo-5-[4-[5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-3-yl]-2-pyridinyl]imidazol-1-yl]phenyl]propanenitrile
• PubChem CID: 159455236
• Molecular Formula: C28H22F3N5O
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.18
• IUPAC Name: 2-methyl-2-[4-[3-methyl-2-oxo-5-[4-[5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-3-yl]-2-pyridinyl]imidazol-1-yl]phenyl]propanenitrile
• SMILES: Cn1cc(-c2cc(-c3cnc4c(c3)C(C(F)(F)F)=CC4)ccn2)n(-c2ccc(C(C)(C)C#N)cc2)c1=O
• InChI: InChI=1S/C28H22F3N5O/c1-27(2,16-32)19-4-6-20(7-5-19)36-25(15-35(3)26(36)37)24-13-17(10-11-33-24)18-12-21-22(28(29,30)31)8-9-23(21)34-14-18/h4-8,10-15H,9H2,1-3H3
• InChIKey: LTWOQCZMSBAYJO-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 76.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[3-methyl-2-oxo-5-[4-[5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-3-yl]-2-pyridinyl]imidazol-1-yl]phenyl]propanenitrile?

The IUPAC name of 2-methyl-2-[4-[3-methyl-2-oxo-5-[4-[5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-3-yl]-2-pyridinyl]imidazol-1-yl]phenyl]propanenitrile (CID 159455236) is 2-methyl-2-[4-[3-methyl-2-oxo-5-[4-[5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-3-yl]-2-pyridinyl]imidazol-1-yl]phenyl]propanenitrile.

What is the SMILES notation for 2-methyl-2-[4-[3-methyl-2-oxo-5-[4-[5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-3-yl]-2-pyridinyl]imidazol-1-yl]phenyl]propanenitrile?

The canonical SMILES for 2-methyl-2-[4-[3-methyl-2-oxo-5-[4-[5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-3-yl]-2-pyridinyl]imidazol-1-yl]phenyl]propanenitrile is Cn1cc(-c2cc(-c3cnc4c(c3)C(C(F)(F)F)=CC4)ccn2)n(-c2ccc(C(C)(C)C#N)cc2)c1=O.

What is the InChIKey of 2-methyl-2-[4-[3-methyl-2-oxo-5-[4-[5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-3-yl]-2-pyridinyl]imidazol-1-yl]phenyl]propanenitrile?

The InChIKey is LTWOQCZMSBAYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O/c1-27(2,16-32)19-4-6-20(7-5-19)36-25(15-35(3)26(36)37)24-13-17(10-11-33-24)18-12-21-22(28(29,30)31)8-9-23(21)34-14-18/h4-8,10-15H,9H2,1-3H3.

What are the key properties of 2-methyl-2-[4-[3-methyl-2-oxo-5-[4-[5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-3-yl]-2-pyridinyl]imidazol-1-yl]phenyl]propanenitrile?

2-methyl-2-[4-[3-methyl-2-oxo-5-[4-[5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-3-yl]-2-pyridinyl]imidazol-1-yl]phenyl]propanenitrile has a molecular weight of 501.51 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[3-methyl-2-oxo-5-[4-[5-(trifluoromethyl)-7H-cyclopenta[b]pyridin-3-yl]-2-pyridinyl]imidazol-1-yl]phenyl]propanenitrile is sourced from PubChem (CID 159455236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).