2-(2,6-difluorophenyl)-4-[[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C27H28F2N6O2 — CID 118341368

About 2-(2,6-difluorophenyl)-4-[[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

2-(2,6-difluorophenyl)-4-[[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 118341368) has the molecular formula C27H28F2N6O2 and a molecular weight of 506.56 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-4-[[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 118341368
• Molecular Formula: C27H28F2N6O2
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.22
• IUPAC Name: 2-(2,6-difluorophenyl)-4-[[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
• SMILES: O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cn3)c21
• InChI: InChI=1S/C27H28F2N6O2/c28-19-2-1-3-20(29)25(19)21-14-22(26-23(32-21)16-31-27(26)36)33-24-5-4-18(15-30-24)34-8-6-17(7-9-34)35-10-12-37-13-11-35/h1-5,14-15,17H,6-13,16H2,(H,31,36)(H,30,32,33)
• InChIKey: ZQBKHFDKTNGTQY-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(2,6-difluorophenyl)-4-[[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 118341368) is 2-(2,6-difluorophenyl)-4-[[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

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

The canonical SMILES for 2-(2,6-difluorophenyl)-4-[[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cn3)c21.

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

The InChIKey is ZQBKHFDKTNGTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O2/c28-19-2-1-3-20(29)25(19)21-14-22(26-23(32-21)16-31-27(26)36)33-24-5-4-18(15-30-24)34-8-6-17(7-9-34)35-10-12-37-13-11-35/h1-5,14-15,17H,6-13,16H2,(H,31,36)(H,30,32,33).

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

2-(2,6-difluorophenyl)-4-[[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 506.56 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-difluorophenyl)-4-[[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 118341368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).