N-[3-fluoro-4-[[3-[[(2R)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide

C31H30F2N6O4 — CID 152786024

About N-[3-fluoro-4-[[3-[[(2R)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide

N-[3-fluoro-4-[[3-[[(2R)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide (PubChem CID 152786024) has the molecular formula C31H30F2N6O4 and a molecular weight of 588.62 g/mol. Its IUPAC name is N-[3-fluoro-4-[[3-[[(2R)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[[3-[[(2R)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide
• PubChem CID: 152786024
• Molecular Formula: C31H30F2N6O4
• Molecular Weight: 588.62 g/mol
• Exact Mass: 588.23
• IUPAC Name: N-[3-fluoro-4-[[3-[[(2R)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide
• SMILES: COC[C@@H](C)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)c4cn(C(C)C)cc(-c5ccc(F)cc5)c4=O)cc3F)c12
• InChI: InChI=1S/C31H30F2N6O4/c1-17(2)39-14-22(19-5-7-20(32)8-6-19)28(40)23(15-39)31(41)36-21-9-10-25(24(33)13-21)43-26-11-12-34-29-27(26)30(38-37-29)35-18(3)16-42-4/h5-15,17-18H,16H2,1-4H3,(H,36,41)(H2,34,35,37,38)/t18-/m1/s1
• InChIKey: RXNKRHVIDUYMPS-GOSISDBHSA-N
• XLogP: 6.14
• TPSA: 123.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.62
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-fluoro-4-[[3-[[(2R)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide (CID 152786024) is N-[3-fluoro-4-[[3-[[(2R)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide.

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

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

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

The InChIKey is RXNKRHVIDUYMPS-GOSISDBHSA-N. The full InChI is InChI=1S/C31H30F2N6O4/c1-17(2)39-14-22(19-5-7-20(32)8-6-19)28(40)23(15-39)31(41)36-21-9-10-25(24(33)13-21)43-26-11-12-34-29-27(26)30(38-37-29)35-18(3)16-42-4/h5-15,17-18H,16H2,1-4H3,(H,36,41)(H2,34,35,37,38)/t18-/m1/s1.

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

N-[3-fluoro-4-[[3-[[(2R)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide has a molecular weight of 588.62 g/mol, XLogP of 6.14, 10 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-[[(2R)-1-methoxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 152786024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).