2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-phenyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone

C29H29F3N6O — CID 118396271

About 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-phenyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone

2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-phenyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone (PubChem CID 118396271) has the molecular formula C29H29F3N6O and a molecular weight of 534.59 g/mol. Its IUPAC name is 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-phenyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-phenyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
• PubChem CID: 118396271
• Molecular Formula: C29H29F3N6O
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.24
• IUPAC Name: 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-phenyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
• SMILES: C[C@@H]1CN(c2ccc(C(F)(F)F)c3c2CN(c2ccccc2)CC3)CCN1C(=O)Cn1cnc2cccnc21
• InChI: InChI=1S/C29H29F3N6O/c1-20-16-36(14-15-38(20)27(39)18-37-19-34-25-8-5-12-33-28(25)37)26-10-9-24(29(30,31)32)22-11-13-35(17-23(22)26)21-6-3-2-4-7-21/h2-10,12,19-20H,11,13-18H2,1H3/t20-/m1/s1
• InChIKey: GHQMAFAMIGQORE-HXUWFJFHSA-N
• XLogP: 4.75
• TPSA: 57.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-phenyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone?

The IUPAC name of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-phenyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone (CID 118396271) is 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-phenyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-phenyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-phenyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone is C[C@@H]1CN(c2ccc(C(F)(F)F)c3c2CN(c2ccccc2)CC3)CCN1C(=O)Cn1cnc2cccnc21.

What is the InChIKey of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-phenyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone?

The InChIKey is GHQMAFAMIGQORE-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H29F3N6O/c1-20-16-36(14-15-38(20)27(39)18-37-19-34-25-8-5-12-33-28(25)37)26-10-9-24(29(30,31)32)22-11-13-35(17-23(22)26)21-6-3-2-4-7-21/h2-10,12,19-20H,11,13-18H2,1H3/t20-/m1/s1.

What are the key properties of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-phenyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone?

2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-phenyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone has a molecular weight of 534.59 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-phenyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118396271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).