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

C27H27F3N8O — CID 118396293

About 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-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-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone (PubChem CID 118396293) has the molecular formula C27H27F3N8O and a molecular weight of 536.56 g/mol. Its IUPAC name is 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-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-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
• PubChem CID: 118396293
• Molecular Formula: C27H27F3N8O
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.23
• IUPAC Name: 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
• SMILES: C[C@@H]1CN(c2cccc3c2CN(c2cnc(C(F)(F)F)nc2)CC3)CCN1C(=O)Cn1cnc2cccnc21
• InChI: InChI=1S/C27H27F3N8O/c1-18-14-36(10-11-38(18)24(39)16-37-17-34-22-5-3-8-31-25(22)37)23-6-2-4-19-7-9-35(15-21(19)23)20-12-32-26(33-13-20)27(28,29)30/h2-6,8,12-13,17-18H,7,9-11,14-16H2,1H3/t18-/m1/s1
• InChIKey: YXKFINYGRWPNSD-GOSISDBHSA-N
• XLogP: 3.54
• TPSA: 83.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-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-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone (CID 118396293) is 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-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-[2-(trifluoromethyl)pyrimidin-5-yl]-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-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone is C[C@@H]1CN(c2cccc3c2CN(c2cnc(C(F)(F)F)nc2)CC3)CCN1C(=O)Cn1cnc2cccnc21.

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

The InChIKey is YXKFINYGRWPNSD-GOSISDBHSA-N. The full InChI is InChI=1S/C27H27F3N8O/c1-18-14-36(10-11-38(18)24(39)16-37-17-34-22-5-3-8-31-25(22)37)23-6-2-4-19-7-9-35(15-21(19)23)20-12-32-26(33-13-20)27(28,29)30/h2-6,8,12-13,17-18H,7,9-11,14-16H2,1H3/t18-/m1/s1.

What are the key properties of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-[2-(trifluoromethyl)pyrimidin-5-yl]-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-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone has a molecular weight of 536.56 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118396293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).