2-(2,6-difluorophenyl)-4-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C26H24F2N4O3 — CID 118347956

About 2-(2,6-difluorophenyl)-4-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

2-(2,6-difluorophenyl)-4-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 118347956) has the molecular formula C26H24F2N4O3 and a molecular weight of 478.50 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-4-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 118347956
• Molecular Formula: C26H24F2N4O3
• Molecular Weight: 478.50 g/mol
• Exact Mass: 478.18
• IUPAC Name: 2-(2,6-difluorophenyl)-4-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
• SMILES: O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(CC(=O)N4CCC[C@H]4CO)cc3)c21
• InChI: InChI=1S/C26H24F2N4O3/c27-18-4-1-5-19(28)24(18)20-12-21(25-22(31-20)13-29-26(25)35)30-16-8-6-15(7-9-16)11-23(34)32-10-2-3-17(32)14-33/h1,4-9,12,17,33H,2-3,10-11,13-14H2,(H,29,35)(H,30,31)/t17-/m0/s1
• InChIKey: OILKPBQPGGYYHD-KRWDZBQOSA-N
• XLogP: 3.54
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.50
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 2-(2,6-difluorophenyl)-4-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 118347956) is 2-(2,6-difluorophenyl)-4-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 2-(2,6-difluorophenyl)-4-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(CC(=O)N4CCC[C@H]4CO)cc3)c21.

What is the InChIKey of 2-(2,6-difluorophenyl)-4-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?

The InChIKey is OILKPBQPGGYYHD-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H24F2N4O3/c27-18-4-1-5-19(28)24(18)20-12-21(25-22(31-20)13-29-26(25)35)30-16-8-6-15(7-9-16)11-23(34)32-10-2-3-17(32)14-33/h1,4-9,12,17,33H,2-3,10-11,13-14H2,(H,29,35)(H,30,31)/t17-/m0/s1.

What are the key properties of 2-(2,6-difluorophenyl)-4-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?

2-(2,6-difluorophenyl)-4-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 478.50 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluorophenyl)-4-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]anilino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 118347956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).