N-[5-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide

C28H24F3N7O3 — CID 146432413

About N-[5-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide

N-[5-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide (PubChem CID 146432413) has the molecular formula C28H24F3N7O3 and a molecular weight of 563.54 g/mol. Its IUPAC name is N-[5-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide
• PubChem CID: 146432413
• Molecular Formula: C28H24F3N7O3
• Molecular Weight: 563.54 g/mol
• Exact Mass: 563.19
• IUPAC Name: N-[5-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide
• SMILES: CC(CC(F)F)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)c4cn(C)cc(-c5ccc(F)cc5)c4=O)nc3)c12
• InChI: InChI=1S/C28H24F3N7O3/c1-15(11-22(30)31)34-27-24-21(9-10-32-26(24)36-37-27)41-18-7-8-23(33-12-18)35-28(40)20-14-38(2)13-19(25(20)39)16-3-5-17(29)6-4-16/h3-10,12-15,22H,11H2,1-2H3,(H,33,35,40)(H2,32,34,36,37)
• InChIKey: OSRKFUPTYNLOFP-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 126.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.54
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide (CID 146432413) is N-[5-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide.

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

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

What is the InChIKey of N-[5-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide?

The InChIKey is OSRKFUPTYNLOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O3/c1-15(11-22(30)31)34-27-24-21(9-10-32-26(24)36-37-27)41-18-7-8-23(33-12-18)35-28(40)20-14-38(2)13-19(25(20)39)16-3-5-17(29)6-4-16/h3-10,12-15,22H,11H2,1-2H3,(H,33,35,40)(H2,32,34,36,37).

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

N-[5-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide has a molecular weight of 563.54 g/mol, XLogP of 5.36, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 146432413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).