N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide

C28H24F2N6O4 — CID 146432798

About N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide

N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide (PubChem CID 146432798) has the molecular formula C28H24F2N6O4 and a molecular weight of 546.53 g/mol. Its IUPAC name is N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide
• PubChem CID: 146432798
• Molecular Formula: C28H24F2N6O4
• Molecular Weight: 546.53 g/mol
• Exact Mass: 546.18
• IUPAC Name: N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide
• SMILES: C[C@@H](CO)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)c4cn(C)cc(-c5ccc(F)cc5)c4=O)cc3F)c12
• InChI: InChI=1S/C28H24F2N6O4/c1-15(14-37)32-27-24-23(9-10-31-26(24)34-35-27)40-22-8-7-18(11-21(22)30)33-28(39)20-13-36(2)12-19(25(20)38)16-3-5-17(29)6-4-16/h3-13,15,37H,14H2,1-2H3,(H,33,39)(H2,31,32,34,35)/t15-/m0/s1
• InChIKey: SOZIDKBTBOAWJZ-HNNXBMFYSA-N
• XLogP: 4.44
• TPSA: 134.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.53
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide (CID 146432798) is N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide.

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

The canonical SMILES for N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide is C[C@@H](CO)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)c4cn(C)cc(-c5ccc(F)cc5)c4=O)cc3F)c12.

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

The InChIKey is SOZIDKBTBOAWJZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H24F2N6O4/c1-15(14-37)32-27-24-23(9-10-31-26(24)34-35-27)40-22-8-7-18(11-21(22)30)33-28(39)20-13-36(2)12-19(25(20)38)16-3-5-17(29)6-4-16/h3-13,15,37H,14H2,1-2H3,(H,33,39)(H2,31,32,34,35)/t15-/m0/s1.

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

N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide has a molecular weight of 546.53 g/mol, XLogP of 4.44, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-1-methyl-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 146432798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).