2-(3-ethyl-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

C28H27F3N6O2 — CID 166118945

About 2-(3-ethyl-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

2-(3-ethyl-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 166118945) has the molecular formula C28H27F3N6O2 and a molecular weight of 536.56 g/mol. Its IUPAC name is 2-(3-ethyl-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-(3-ethyl-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 166118945
• Molecular Formula: C28H27F3N6O2
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.21
• IUPAC Name: 2-(3-ethyl-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• SMILES: CCc1cnc2c(c1)C(N1CCc3c(cc(Cn4ccnc4)cc3-c3cn(C)nc3C(F)(F)F)C1=O)COC2
• InChI: InChI=1S/C28H27F3N6O2/c1-3-17-8-22-24(33-11-17)14-39-15-25(22)37-6-4-19-20(23-13-35(2)34-26(23)28(29,30)31)9-18(10-21(19)27(37)38)12-36-7-5-32-16-36/h5,7-11,13,16,25H,3-4,6,12,14-15H2,1-2H3
• InChIKey: URBLEEIYLKNWRQ-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 78.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 2-(3-ethyl-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 166118945) is 2-(3-ethyl-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 2-(3-ethyl-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 2-(3-ethyl-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is CCc1cnc2c(c1)C(N1CCc3c(cc(Cn4ccnc4)cc3-c3cn(C)nc3C(F)(F)F)C1=O)COC2.

What is the InChIKey of 2-(3-ethyl-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is URBLEEIYLKNWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O2/c1-3-17-8-22-24(33-11-17)14-39-15-25(22)37-6-4-19-20(23-13-35(2)34-26(23)28(29,30)31)9-18(10-21(19)27(37)38)12-36-7-5-32-16-36/h5,7-11,13,16,25H,3-4,6,12,14-15H2,1-2H3.

What are the key properties of 2-(3-ethyl-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

2-(3-ethyl-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 536.56 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-ethyl-6,8-dihydro-5H-pyrano[3,4-b]pyridin-5-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 166118945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).