3-[2-[5-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-methylpyridin-4-one

C29H25F3N6O3 — CID 160710418

About 3-[2-[5-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-methylpyridin-4-one

3-[2-[5-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-methylpyridin-4-one (PubChem CID 160710418) has the molecular formula C29H25F3N6O3 and a molecular weight of 562.55 g/mol. Its IUPAC name is 3-[2-[5-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-methylpyridin-4-one.

Molecular Properties

• Compound Name: 3-[2-[5-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-methylpyridin-4-one
• PubChem CID: 160710418
• Molecular Formula: C29H25F3N6O3
• Molecular Weight: 562.55 g/mol
• Exact Mass: 562.19
• IUPAC Name: 3-[2-[5-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-methylpyridin-4-one
• SMILES: CC(CC(F)F)Nc1n[nH]c2nccc(Oc3ccc(CC(=O)c4cn(C)cc(-c5ccc(F)cc5)c4=O)nc3)c12
• InChI: InChI=1S/C29H25F3N6O3/c1-16(11-25(31)32)35-29-26-24(9-10-33-28(26)36-37-29)41-20-8-7-19(34-13-20)12-23(39)22-15-38(2)14-21(27(22)40)17-3-5-18(30)6-4-17/h3-10,13-16,25H,11-12H2,1-2H3,(H2,33,35,36,37)
• InChIKey: RRUATJBGUHBRND-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.55
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-methylpyridin-4-one?

The IUPAC name of 3-[2-[5-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-methylpyridin-4-one (CID 160710418) is 3-[2-[5-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-methylpyridin-4-one.

What is the SMILES notation for 3-[2-[5-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-methylpyridin-4-one?

The canonical SMILES for 3-[2-[5-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-methylpyridin-4-one is CC(CC(F)F)Nc1n[nH]c2nccc(Oc3ccc(CC(=O)c4cn(C)cc(-c5ccc(F)cc5)c4=O)nc3)c12.

What is the InChIKey of 3-[2-[5-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-methylpyridin-4-one?

The InChIKey is RRUATJBGUHBRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O3/c1-16(11-25(31)32)35-29-26-24(9-10-33-28(26)36-37-29)41-20-8-7-19(34-13-20)12-23(39)22-15-38(2)14-21(27(22)40)17-3-5-18(30)6-4-17/h3-10,13-16,25H,11-12H2,1-2H3,(H2,33,35,36,37).

What are the key properties of 3-[2-[5-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-methylpyridin-4-one?

3-[2-[5-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-methylpyridin-4-one has a molecular weight of 562.55 g/mol, XLogP of 5.53, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-methylpyridin-4-one is sourced from PubChem (CID 160710418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).