2-(2,6-difluorophenyl)-4-[[5-[(3S)-3-methylmorpholin-4-yl]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[[5-(3-methylmorpholin-4-yl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C48H44F4N8O4 — CID 159802557

About 2-(2,6-difluorophenyl)-4-[[5-[(3S)-3-methylmorpholin-4-yl]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[[5-(3-methylmorpholin-4-yl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

2-(2,6-difluorophenyl)-4-[[5-[(3S)-3-methylmorpholin-4-yl]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[[5-(3-methylmorpholin-4-yl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 159802557) has the molecular formula C48H44F4N8O4 and a molecular weight of 872.92 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[[5-[(3S)-3-methylmorpholin-4-yl]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[[5-(3-methylmorpholin-4-yl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-4-[[5-[(3S)-3-methylmorpholin-4-yl]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[[5-(3-methylmorpholin-4-yl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 159802557
• Molecular Formula: C48H44F4N8O4
• Molecular Weight: 872.92 g/mol
• Exact Mass: 872.34
• IUPAC Name: 2-(2,6-difluorophenyl)-4-[[5-[(3S)-3-methylmorpholin-4-yl]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[[5-(3-methylmorpholin-4-yl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
• SMILES: CC1COCCN1c1ccc(Cc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)nc1.C[C@H]1COCCN1c1ccc(Cc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)nc1
• InChI: InChI=1S/2C24H22F2N4O2/c2*1-14-13-32-8-7-30(14)17-6-5-16(27-11-17)9-15-10-20(23-18(25)3-2-4-19(23)26)29-21-12-28-24(31)22(15)21/h2*2-6,10-11,14H,7-9,12-13H2,1H3,(H,28,31)/t14-;/m0./s1
• InChIKey: NJZBBUXGZOOCCE-UQKRIMTDSA-N
• XLogP: 6.96
• TPSA: 134.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.92
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-(2,6-difluorophenyl)-4-[[5-[(3S)-3-methylmorpholin-4-yl]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[[5-(3-methylmorpholin-4-yl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 159802557) is 2-(2,6-difluorophenyl)-4-[[5-[(3S)-3-methylmorpholin-4-yl]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[[5-(3-methylmorpholin-4-yl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

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

The canonical SMILES for 2-(2,6-difluorophenyl)-4-[[5-[(3S)-3-methylmorpholin-4-yl]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[[5-(3-methylmorpholin-4-yl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is CC1COCCN1c1ccc(Cc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)nc1.C[C@H]1COCCN1c1ccc(Cc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)nc1.

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

The InChIKey is NJZBBUXGZOOCCE-UQKRIMTDSA-N. The full InChI is InChI=1S/2C24H22F2N4O2/c2*1-14-13-32-8-7-30(14)17-6-5-16(27-11-17)9-15-10-20(23-18(25)3-2-4-19(23)26)29-21-12-28-24(31)22(15)21/h2*2-6,10-11,14H,7-9,12-13H2,1H3,(H,28,31)/t14-;/m0./s1.

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

2-(2,6-difluorophenyl)-4-[[5-[(3S)-3-methylmorpholin-4-yl]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[[5-(3-methylmorpholin-4-yl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 872.92 g/mol, XLogP of 6.96, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluorophenyl)-4-[[5-[(3S)-3-methylmorpholin-4-yl]-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one;2-(2,6-difluorophenyl)-4-[[5-(3-methylmorpholin-4-yl)-2-pyridinyl]methyl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 159802557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).