2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone

C27H28F4N4O — CID 158461709

About 2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone

2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone (PubChem CID 158461709) has the molecular formula C27H28F4N4O and a molecular weight of 500.54 g/mol. Its IUPAC name is 2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
• PubChem CID: 158461709
• Molecular Formula: C27H28F4N4O
• Molecular Weight: 500.54 g/mol
• Exact Mass: 500.22
• IUPAC Name: 2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
• SMILES: Cc1cc(C2=NCC3=C2CN(C(=O)C[C@H]2CN(Cc4c(F)cccc4F)CC(F)(F)C2)CC3)ccn1
• InChI: InChI=1S/C27H28F4N4O/c1-17-9-19(5-7-32-17)26-21-15-35(8-6-20(21)12-33-26)25(36)10-18-11-27(30,31)16-34(13-18)14-22-23(28)3-2-4-24(22)29/h2-5,7,9,18H,6,8,10-16H2,1H3/t18-/m1/s1
• InChIKey: LVNVHGGPYWRBHE-GOSISDBHSA-N
• XLogP: 4.55
• TPSA: 48.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.54
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?

The IUPAC name of 2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone (CID 158461709) is 2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?

The canonical SMILES for 2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone is Cc1cc(C2=NCC3=C2CN(C(=O)C[C@H]2CN(Cc4c(F)cccc4F)CC(F)(F)C2)CC3)ccn1.

What is the InChIKey of 2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?

The InChIKey is LVNVHGGPYWRBHE-GOSISDBHSA-N. The full InChI is InChI=1S/C27H28F4N4O/c1-17-9-19(5-7-32-17)26-21-15-35(8-6-20(21)12-33-26)25(36)10-18-11-27(30,31)16-34(13-18)14-22-23(28)3-2-4-24(22)29/h2-5,7,9,18H,6,8,10-16H2,1H3/t18-/m1/s1.

What are the key properties of 2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?

2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone has a molecular weight of 500.54 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-[(2,6-difluorophenyl)methyl]-5,5-difluoropiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 158461709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).