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

C27H21BrF2N6O4 — CID 146432800

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

5-bromo-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (PubChem CID 146432800) has the molecular formula C27H21BrF2N6O4 and a molecular weight of 611.40 g/mol. Its IUPAC name is 5-bromo-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
• PubChem CID: 146432800
• Molecular Formula: C27H21BrF2N6O4
• Molecular Weight: 611.40 g/mol
• Exact Mass: 610.08
• IUPAC Name: 5-bromo-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
• SMILES: C[C@H](CO)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)c4cc(Br)cn(-c5ccc(F)cc5)c4=O)cc3F)c12
• InChI: InChI=1S/C27H21BrF2N6O4/c1-14(13-37)32-25-23-22(8-9-31-24(23)34-35-25)40-21-7-4-17(11-20(21)30)33-26(38)19-10-15(28)12-36(27(19)39)18-5-2-16(29)3-6-18/h2-12,14,37H,13H2,1H3,(H,33,38)(H2,31,32,34,35)/t14-/m1/s1
• InChIKey: KKTWDKZCTJVAKE-CQSZACIVSA-N
• XLogP: 4.99
• 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	611.40
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-bromo-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide (CID 146432800) is 5-bromo-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide.

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

The canonical SMILES for 5-bromo-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is C[C@H](CO)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)c4cc(Br)cn(-c5ccc(F)cc5)c4=O)cc3F)c12.

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

The InChIKey is KKTWDKZCTJVAKE-CQSZACIVSA-N. The full InChI is InChI=1S/C27H21BrF2N6O4/c1-14(13-37)32-25-23-22(8-9-31-24(23)34-35-25)40-21-7-4-17(11-20(21)30)33-26(38)19-10-15(28)12-36(27(19)39)18-5-2-16(29)3-6-18/h2-12,14,37H,13H2,1H3,(H,33,38)(H2,31,32,34,35)/t14-/m1/s1.

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

5-bromo-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide has a molecular weight of 611.40 g/mol, XLogP of 4.99, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 146432800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).