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

C28H28F3N7O — CID 118396228

About 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-[5-(trifluoromethyl)-2-pyridinyl]-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-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone (PubChem CID 118396228) has the molecular formula C28H28F3N7O and a molecular weight of 535.57 g/mol. Its IUPAC name is 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-[5-(trifluoromethyl)-2-pyridinyl]-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-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
• PubChem CID: 118396228
• Molecular Formula: C28H28F3N7O
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.23
• IUPAC Name: 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
• SMILES: C[C@@H]1CN(c2cccc3c2CN(c2ccc(C(F)(F)F)cn2)CC3)CCN1C(=O)Cn1cnc2cccnc21
• InChI: InChI=1S/C28H28F3N7O/c1-19-15-35(12-13-38(19)26(39)17-37-18-34-23-5-3-10-32-27(23)37)24-6-2-4-20-9-11-36(16-22(20)24)25-8-7-21(14-33-25)28(29,30)31/h2-8,10,14,18-19H,9,11-13,15-17H2,1H3/t19-/m1/s1
• InChIKey: LATQHALAWNTGAM-LJQANCHMSA-N
• XLogP: 4.15
• TPSA: 70.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-[5-(trifluoromethyl)-2-pyridinyl]-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-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone (CID 118396228) is 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-[5-(trifluoromethyl)-2-pyridinyl]-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-[5-(trifluoromethyl)-2-pyridinyl]-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-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone is C[C@@H]1CN(c2cccc3c2CN(c2ccc(C(F)(F)F)cn2)CC3)CCN1C(=O)Cn1cnc2cccnc21.

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

The InChIKey is LATQHALAWNTGAM-LJQANCHMSA-N. The full InChI is InChI=1S/C28H28F3N7O/c1-19-15-35(12-13-38(19)26(39)17-37-18-34-23-5-3-10-32-27(23)37)24-6-2-4-20-9-11-36(16-22(20)24)25-8-7-21(14-33-25)28(29,30)31/h2-8,10,14,18-19H,9,11-13,15-17H2,1H3/t19-/m1/s1.

What are the key properties of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-[5-(trifluoromethyl)-2-pyridinyl]-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-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone has a molecular weight of 535.57 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 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-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118396228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).