2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C26H25F4N5O — CID 152927394

About 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 152927394) has the molecular formula C26H25F4N5O and a molecular weight of 499.51 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 152927394
• Molecular Formula: C26H25F4N5O
• Molecular Weight: 499.51 g/mol
• Exact Mass: 499.20
• IUPAC Name: 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
• SMILES: O=C1NCc2nc(-c3c(F)cccc3F)cc(Cc3ccc(NCCN4CCC(F)(F)CC4)cn3)c21
• InChI: InChI=1S/C26H25F4N5O/c27-19-2-1-3-20(28)24(19)21-13-16(23-22(34-21)15-33-25(23)36)12-17-4-5-18(14-32-17)31-8-11-35-9-6-26(29,30)7-10-35/h1-5,13-14,31H,6-12,15H2,(H,33,36)
• InChIKey: UKGRYUVWNXYJOS-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.51
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 152927394) is 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is O=C1NCc2nc(-c3c(F)cccc3F)cc(Cc3ccc(NCCN4CCC(F)(F)CC4)cn3)c21.

What is the InChIKey of 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?

The InChIKey is UKGRYUVWNXYJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N5O/c27-19-2-1-3-20(28)24(19)21-13-16(23-22(34-21)15-33-25(23)36)12-17-4-5-18(14-32-17)31-8-11-35-9-6-26(29,30)7-10-35/h1-5,13-14,31H,6-12,15H2,(H,33,36).

What are the key properties of 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?

2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 499.51 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 152927394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).