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

C29H29F3N6O2 — CID 118396205

About 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-[4-(trifluoromethoxy)phenyl]-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-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone (PubChem CID 118396205) has the molecular formula C29H29F3N6O2 and a molecular weight of 550.59 g/mol. Its IUPAC name is 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-[4-(trifluoromethoxy)phenyl]-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-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
• PubChem CID: 118396205
• Molecular Formula: C29H29F3N6O2
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.23
• IUPAC Name: 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
• SMILES: C[C@@H]1CN(c2cccc3c2CN(c2ccc(OC(F)(F)F)cc2)CC3)CCN1C(=O)Cn1cnc2cccnc21
• InChI: InChI=1S/C29H29F3N6O2/c1-20-16-36(14-15-38(20)27(39)18-37-19-34-25-5-3-12-33-28(25)37)26-6-2-4-21-11-13-35(17-24(21)26)22-7-9-23(10-8-22)40-29(30,31)32/h2-10,12,19-20H,11,13-18H2,1H3/t20-/m1/s1
• InChIKey: DTCMMTXKXTYJPU-HXUWFJFHSA-N
• XLogP: 4.63
• TPSA: 66.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-[4-(trifluoromethoxy)phenyl]-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-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone (CID 118396205) is 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-[4-(trifluoromethoxy)phenyl]-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-[4-(trifluoromethoxy)phenyl]-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-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone is C[C@@H]1CN(c2cccc3c2CN(c2ccc(OC(F)(F)F)cc2)CC3)CCN1C(=O)Cn1cnc2cccnc21.

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

The InChIKey is DTCMMTXKXTYJPU-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H29F3N6O2/c1-20-16-36(14-15-38(20)27(39)18-37-19-34-25-5-3-12-33-28(25)37)26-6-2-4-21-11-13-35(17-24(21)26)22-7-9-23(10-8-22)40-29(30,31)32/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-[4-(trifluoromethoxy)phenyl]-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-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone has a molecular weight of 550.59 g/mol, XLogP of 4.63, 5 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-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118396205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).