2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol

C25H24F4N6O — CID 137031728

About 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol

2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137031728) has the molecular formula C25H24F4N6O and a molecular weight of 500.50 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

• Compound Name: 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol
• PubChem CID: 137031728
• Molecular Formula: C25H24F4N6O
• Molecular Weight: 500.50 g/mol
• Exact Mass: 500.19
• IUPAC Name: 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol
• SMILES: Oc1[nH]cc2nc(-c3c(F)cccc3F)cc(Nc3ccc(NCCN4CCC(F)(F)CC4)cn3)c12
• InChI: InChI=1S/C25H24F4N6O/c26-16-2-1-3-17(27)22(16)18-12-19(23-20(33-18)14-32-24(23)36)34-21-5-4-15(13-31-21)30-8-11-35-9-6-25(28,29)7-10-35/h1-5,12-14,30,32,36H,6-11H2,(H,31,34)
• InChIKey: KJMNAXFPHIGBNF-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 89.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.50
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol?

The IUPAC name of 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol (CID 137031728) is 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol.

What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol?

The canonical SMILES for 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol is Oc1[nH]cc2nc(-c3c(F)cccc3F)cc(Nc3ccc(NCCN4CCC(F)(F)CC4)cn3)c12.

What is the InChIKey of 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol?

The InChIKey is KJMNAXFPHIGBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N6O/c26-16-2-1-3-17(27)22(16)18-12-19(23-20(33-18)14-32-24(23)36)34-21-5-4-15(13-31-21)30-8-11-35-9-6-25(28,29)7-10-35/h1-5,12-14,30,32,36H,6-11H2,(H,31,34).

What are the key properties of 2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol?

2-(2,6-difluorophenyl)-4-[[5-[2-(4,4-difluoropiperidin-1-yl)ethylamino]-2-pyridinyl]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 500.50 g/mol, XLogP of 5.50, 7 rotatable bonds, 4 hydrogen bond donors, and 6 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]amino]-6H-pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137031728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).