3-(3,4-difluorophenyl)-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1-propan-2-ylpyridin-4-one

C31H28F3N5O4 — CID 148811818

IUPAC3-(3,4-difluorophenyl)-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1-propan-2-ylpyridin-4-one
SMILESCC(C)n1cc(C(=O)Cc2ccc(Oc3ccnc4[nH]nc(N[C@H](C)CO)c34)c(F)c2)c(=O)c(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C31H28F3N5O4/c1-16(2)39-13-20(19-5-6-22(32)23(33)12-19)29(42)21(14-39)25(41)11-18-4-7-26(24(34)10-18)43-27-8-9-35-30-28(27)31(38-37-30)36-17(3)15-40/h4-10,12-14,16-17,40H,11,15H2,1-3H3,(H2,35,36,37,38)/t17-/m1/s1
InChIKeyOQBIHCMMEWVHOC-QGZVFWFLSA-N
MW591.59 g/mol
LogP5.80
Rot. Bonds10

About 3-(3,4-difluorophenyl)-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1-propan-2-ylpyridin-4-one

3-(3,4-difluorophenyl)-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1-propan-2-ylpyridin-4-one (PubChem CID 148811818) has the molecular formula C31H28F3N5O4 and a molecular weight of 591.59 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1-propan-2-ylpyridin-4-one.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1-propan-2-ylpyridin-4-one
PubChem CID148811818
Molecular FormulaC31H28F3N5O4
Molecular Weight591.59 g/mol
Exact Mass591.21
IUPAC Name3-(3,4-difluorophenyl)-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1-propan-2-ylpyridin-4-one
SMILESCC(C)n1cc(C(=O)Cc2ccc(Oc3ccnc4[nH]nc(N[C@H](C)CO)c34)c(F)c2)c(=O)c(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C31H28F3N5O4/c1-16(2)39-13-20(19-5-6-22(32)23(33)12-19)29(42)21(14-39)25(41)11-18-4-7-26(24(34)10-18)43-27-8-9-35-30-28(27)31(38-37-30)36-17(3)15-40/h4-10,12-14,16-17,40H,11,15H2,1-3H3,(H2,35,36,37,38)/t17-/m1/s1
InChIKeyOQBIHCMMEWVHOC-QGZVFWFLSA-N
XLogP5.80
TPSA122.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.59
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-(3,4-difluorophenyl)-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1-propan-2-ylpyridin-4-one with MolForge

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Related Compounds

N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-5-(4-fluorophenyl)-4-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 146441732
3-(3,4-difluorophenyl)-1-ethyl-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]pyrimidine-2,4-dione
CID 159966756
3-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-5-hydroxy-1-phenylquinolin-2-one
CID 159724838
4-(3,4-difluorophenyl)-2-ethyl-6-[2-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1,2,4-triazine-3,5-dione
CID 161249303
6-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-4-(4-fluorophenyl)-2-propan-2-yl-3-sulfanylidene-1,2,4-triazin-5-one
CID 158061540
3-(3,4-difluorophenyl)-N-[3-fluoro-4-[[3-[[(2S)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 146441734
3-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1-(4-fluorophenyl)-3-methylpiperidin-2-one
CID 159813991
3-(4-chlorophenyl)-N-[3-fluoro-4-[[3-(1-hydroxypropan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 146441756
4-[2-[4-[[3-[[(2R)-2,3-dihydroxypropyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 159985983
3-[2-[5-[[3-(4,4-difluorobutan-2-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-2-pyridinyl]acetyl]-5-(4-fluorophenyl)-1-methylpyridin-4-one
CID 160710418
N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-3-(oxan-4-yl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 146432408
5-(3,4-difluorophenyl)-N-[3-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 154975809

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1-propan-2-ylpyridin-4-one?
The IUPAC name of 3-(3,4-difluorophenyl)-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1-propan-2-ylpyridin-4-one (CID 148811818) is 3-(3,4-difluorophenyl)-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1-propan-2-ylpyridin-4-one.
What is the SMILES notation for 3-(3,4-difluorophenyl)-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1-propan-2-ylpyridin-4-one?
The canonical SMILES for 3-(3,4-difluorophenyl)-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1-propan-2-ylpyridin-4-one is CC(C)n1cc(C(=O)Cc2ccc(Oc3ccnc4[nH]nc(N[C@H](C)CO)c34)c(F)c2)c(=O)c(-c2ccc(F)c(F)c2)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1-propan-2-ylpyridin-4-one?
The InChIKey is OQBIHCMMEWVHOC-QGZVFWFLSA-N. The full InChI is InChI=1S/C31H28F3N5O4/c1-16(2)39-13-20(19-5-6-22(32)23(33)12-19)29(42)21(14-39)25(41)11-18-4-7-26(24(34)10-18)43-27-8-9-35-30-28(27)31(38-37-30)36-17(3)15-40/h4-10,12-14,16-17,40H,11,15H2,1-3H3,(H2,35,36,37,38)/t17-/m1/s1.
What are the key properties of 3-(3,4-difluorophenyl)-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1-propan-2-ylpyridin-4-one?
3-(3,4-difluorophenyl)-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1-propan-2-ylpyridin-4-one has a molecular weight of 591.59 g/mol, XLogP of 5.80, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-5-[2-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-1-propan-2-ylpyridin-4-one is sourced from PubChem (CID 148811818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).