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

C29H24F4N6O3 — CID 146432516

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

N-[4-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide (PubChem CID 146432516) has the molecular formula C29H24F4N6O3 and a molecular weight of 580.54 g/mol. Its IUPAC name is N-[4-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide
• PubChem CID: 146432516
• Molecular Formula: C29H24F4N6O3
• Molecular Weight: 580.54 g/mol
• Exact Mass: 580.18
• IUPAC Name: N-[4-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-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)cc3F)c12
• InChI: InChI=1S/C29H24F4N6O3/c1-15(11-24(32)33)35-28-25-23(9-10-34-27(25)37-38-28)42-22-8-7-18(12-21(22)31)36-29(41)20-14-39(2)13-19(26(20)40)16-3-5-17(30)6-4-16/h3-10,12-15,24H,11H2,1-2H3,(H,36,41)(H2,34,35,37,38)
• InChIKey: NBCQSAQKDZOWIG-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 113.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.54
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide (CID 146432516) is N-[4-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide.

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

The canonical SMILES for N-[4-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-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)cc3F)c12.

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

The InChIKey is NBCQSAQKDZOWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N6O3/c1-15(11-24(32)33)35-28-25-23(9-10-34-27(25)37-38-28)42-22-8-7-18(12-21(22)31)36-29(41)20-14-39(2)13-19(26(20)40)16-3-5-17(30)6-4-16/h3-10,12-15,24H,11H2,1-2H3,(H,36,41)(H2,34,35,37,38).

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

N-[4-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide has a molecular weight of 580.54 g/mol, XLogP of 6.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 146432516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).