2-[1-[(2,6-difluorophenyl)methyl]-4-fluoropiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone

C28H28F3N5O — CID 160682065

About 2-[1-[(2,6-difluorophenyl)methyl]-4-fluoropiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone

2-[1-[(2,6-difluorophenyl)methyl]-4-fluoropiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone (PubChem CID 160682065) has the molecular formula C28H28F3N5O and a molecular weight of 507.56 g/mol. Its IUPAC name is 2-[1-[(2,6-difluorophenyl)methyl]-4-fluoropiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone.

Molecular Properties

• Compound Name: 2-[1-[(2,6-difluorophenyl)methyl]-4-fluoropiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone
• PubChem CID: 160682065
• Molecular Formula: C28H28F3N5O
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.22
• IUPAC Name: 2-[1-[(2,6-difluorophenyl)methyl]-4-fluoropiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone
• SMILES: O=C(CC1CN(Cc2c(F)cccc2F)CCC1F)N1CCC2=C(C1)C(c1ccc3nccn3c1)=NC2
• InChI: InChI=1S/C28H28F3N5O/c29-23-7-9-34(16-22-24(30)2-1-3-25(22)31)14-20(23)12-27(37)36-10-6-18-13-33-28(21(18)17-36)19-4-5-26-32-8-11-35(26)15-19/h1-5,8,11,15,20,23H,6-7,9-10,12-14,16-17H2
• InChIKey: UJJVQVQVKCNGEO-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 53.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[1-[(2,6-difluorophenyl)methyl]-4-fluoropiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone (CID 160682065) is 2-[1-[(2,6-difluorophenyl)methyl]-4-fluoropiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone.

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

The canonical SMILES for 2-[1-[(2,6-difluorophenyl)methyl]-4-fluoropiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone is O=C(CC1CN(Cc2c(F)cccc2F)CCC1F)N1CCC2=C(C1)C(c1ccc3nccn3c1)=NC2.

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

The InChIKey is UJJVQVQVKCNGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O/c29-23-7-9-34(16-22-24(30)2-1-3-25(22)31)14-20(23)12-27(37)36-10-6-18-13-33-28(21(18)17-36)19-4-5-26-32-8-11-35(26)15-19/h1-5,8,11,15,20,23H,6-7,9-10,12-14,16-17H2.

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

2-[1-[(2,6-difluorophenyl)methyl]-4-fluoropiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone has a molecular weight of 507.56 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2,6-difluorophenyl)methyl]-4-fluoropiperidin-3-yl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 160682065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).