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

C30H33F3N8O — CID 118396307

About 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(2-propylpyrimidin-5-yl)-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-(2-propylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone (PubChem CID 118396307) has the molecular formula C30H33F3N8O and a molecular weight of 578.64 g/mol. Its IUPAC name is 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(2-propylpyrimidin-5-yl)-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-(2-propylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
• PubChem CID: 118396307
• Molecular Formula: C30H33F3N8O
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.27
• IUPAC Name: 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(2-propylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
• SMILES: CCCc1ncc(N2CCc3c(C(F)(F)F)ccc(N4CCN(C(=O)Cn5cnc6cccnc65)[C@H](C)C4)c3C2)cn1
• InChI: InChI=1S/C30H33F3N8O/c1-3-5-27-35-14-21(15-36-27)38-11-9-22-23(17-38)26(8-7-24(22)30(31,32)33)39-12-13-41(20(2)16-39)28(42)18-40-19-37-25-6-4-10-34-29(25)40/h4,6-8,10,14-15,19-20H,3,5,9,11-13,16-18H2,1-2H3/t20-/m1/s1
• InChIKey: MYPZHNQHBMUBBK-HXUWFJFHSA-N
• XLogP: 4.49
• TPSA: 83.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	4.49
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-propylpyrimidin-5-yl)-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-(2-propylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone (CID 118396307) is 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(2-propylpyrimidin-5-yl)-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-(2-propylpyrimidin-5-yl)-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-(2-propylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone is CCCc1ncc(N2CCc3c(C(F)(F)F)ccc(N4CCN(C(=O)Cn5cnc6cccnc65)[C@H](C)C4)c3C2)cn1.

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

The InChIKey is MYPZHNQHBMUBBK-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H33F3N8O/c1-3-5-27-35-14-21(15-36-27)38-11-9-22-23(17-38)26(8-7-24(22)30(31,32)33)39-12-13-41(20(2)16-39)28(42)18-40-19-37-25-6-4-10-34-29(25)40/h4,6-8,10,14-15,19-20H,3,5,9,11-13,16-18H2,1-2H3/t20-/m1/s1.

What are the key properties of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(2-propylpyrimidin-5-yl)-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-(2-propylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone has a molecular weight of 578.64 g/mol, XLogP of 4.49, 6 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-propylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118396307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).