N-[3-fluoro-4-[[3-(1-methoxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide

C29H26F2N6O4 — CID 146441777

About N-[3-fluoro-4-[[3-(1-methoxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide

N-[3-fluoro-4-[[3-(1-methoxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide (PubChem CID 146441777) has the molecular formula C29H26F2N6O4 and a molecular weight of 560.56 g/mol. Its IUPAC name is N-[3-fluoro-4-[[3-(1-methoxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[[3-(1-methoxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide
• PubChem CID: 146441777
• Molecular Formula: C29H26F2N6O4
• Molecular Weight: 560.56 g/mol
• Exact Mass: 560.20
• IUPAC Name: N-[3-fluoro-4-[[3-(1-methoxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide
• SMILES: COCC(C)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)c4ccc(C)n(-c5ccc(F)cc5)c4=O)cc3F)c12
• InChI: InChI=1S/C29H26F2N6O4/c1-16(15-40-3)33-27-25-24(12-13-32-26(25)35-36-27)41-23-11-7-19(14-22(23)31)34-28(38)21-10-4-17(2)37(29(21)39)20-8-5-18(30)6-9-20/h4-14,16H,15H2,1-3H3,(H,34,38)(H2,32,33,35,36)
• InChIKey: KQBPYBLWDDFIAA-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 123.16 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	560.56
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[3-(1-methoxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide?

The IUPAC name of N-[3-fluoro-4-[[3-(1-methoxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide (CID 146441777) is N-[3-fluoro-4-[[3-(1-methoxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[[3-(1-methoxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[[3-(1-methoxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide is COCC(C)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)c4ccc(C)n(-c5ccc(F)cc5)c4=O)cc3F)c12.

What is the InChIKey of N-[3-fluoro-4-[[3-(1-methoxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide?

The InChIKey is KQBPYBLWDDFIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N6O4/c1-16(15-40-3)33-27-25-24(12-13-32-26(25)35-36-27)41-23-11-7-19(14-22(23)31)34-28(38)21-10-4-17(2)37(29(21)39)20-8-5-18(30)6-9-20/h4-14,16H,15H2,1-3H3,(H,34,38)(H2,32,33,35,36).

What are the key properties of N-[3-fluoro-4-[[3-(1-methoxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide?

N-[3-fluoro-4-[[3-(1-methoxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 560.56 g/mol, XLogP of 5.19, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[[3-(1-methoxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-(4-fluorophenyl)-6-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 146441777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).