2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(3-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone

C28H30F3N3O2 — CID 159529057

About 2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(3-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone

2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(3-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone (PubChem CID 159529057) has the molecular formula C28H30F3N3O2 and a molecular weight of 497.56 g/mol. Its IUPAC name is 2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(3-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(3-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
• PubChem CID: 159529057
• Molecular Formula: C28H30F3N3O2
• Molecular Weight: 497.56 g/mol
• Exact Mass: 497.23
• IUPAC Name: 2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(3-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
• SMILES: COc1ccc(C2=NCC3=C2CN(C(=O)C[C@@H]2CCCN(Cc4c(F)cccc4F)C2)CC3)cc1F
• InChI: InChI=1S/C28H30F3N3O2/c1-36-26-8-7-19(13-25(26)31)28-21-17-34(11-9-20(21)14-32-28)27(35)12-18-4-3-10-33(15-18)16-22-23(29)5-2-6-24(22)30/h2,5-8,13,18H,3-4,9-12,14-17H2,1H3/t18-/m0/s1
• InChIKey: NCFBLDITFZFOCR-SFHVURJKSA-N
• XLogP: 4.75
• TPSA: 45.14 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.56
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(3-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?

The IUPAC name of 2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(3-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone (CID 159529057) is 2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(3-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone.

What is the SMILES notation for 2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(3-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?

The canonical SMILES for 2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(3-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone is COc1ccc(C2=NCC3=C2CN(C(=O)C[C@@H]2CCCN(Cc4c(F)cccc4F)C2)CC3)cc1F.

What is the InChIKey of 2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(3-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?

The InChIKey is NCFBLDITFZFOCR-SFHVURJKSA-N. The full InChI is InChI=1S/C28H30F3N3O2/c1-36-26-8-7-19(13-25(26)31)28-21-17-34(11-9-20(21)14-32-28)27(35)12-18-4-3-10-33(15-18)16-22-23(29)5-2-6-24(22)30/h2,5-8,13,18H,3-4,9-12,14-17H2,1H3/t18-/m0/s1.

What are the key properties of 2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(3-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone?

2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(3-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone has a molecular weight of 497.56 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-1-[3-(3-fluoro-4-methoxyphenyl)-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 159529057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).