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

C30H27F3N6O4 — CID 146432457

IUPAC5-(2,4-difluorophenyl)-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc4[nH]nc(N[C@H](C)CO)c34)c(F)c2)c(=O)c(-c2ccc(F)cc2F)c1
InChIInChI=1S/C30H27F3N6O4/c1-15(2)39-12-20(19-6-4-17(31)10-22(19)32)27(41)21(13-39)30(42)36-18-5-7-24(23(33)11-18)43-25-8-9-34-28-26(25)29(38-37-28)35-16(3)14-40/h4-13,15-16,40H,14H2,1-3H3,(H,36,42)(H2,34,35,37,38)/t16-/m1/s1
InChIKeyPBLZLXLYSWYMEW-MRXNPFEDSA-N
MW592.58 g/mol
LogP5.62
Rot. Bonds9

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

5-(2,4-difluorophenyl)-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide (PubChem CID 146432457) has the molecular formula C30H27F3N6O4 and a molecular weight of 592.58 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide
PubChem CID146432457
Molecular FormulaC30H27F3N6O4
Molecular Weight592.58 g/mol
Exact Mass592.20
IUPAC Name5-(2,4-difluorophenyl)-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc4[nH]nc(N[C@H](C)CO)c34)c(F)c2)c(=O)c(-c2ccc(F)cc2F)c1
InChIInChI=1S/C30H27F3N6O4/c1-15(2)39-12-20(19-6-4-17(31)10-22(19)32)27(41)21(13-39)30(42)36-18-5-7-24(23(33)11-18)43-25-8-9-34-28-26(25)29(38-37-28)35-16(3)14-40/h4-13,15-16,40H,14H2,1-3H3,(H,36,42)(H2,34,35,37,38)/t16-/m1/s1
InChIKeyPBLZLXLYSWYMEW-MRXNPFEDSA-N
XLogP5.62
TPSA134.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.58
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-(2,4-difluorophenyl)-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of 5-(2,4-difluorophenyl)-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide (CID 146432457) is 5-(2,4-difluorophenyl)-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for 5-(2,4-difluorophenyl)-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for 5-(2,4-difluorophenyl)-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide is CC(C)n1cc(C(=O)Nc2ccc(Oc3ccnc4[nH]nc(N[C@H](C)CO)c34)c(F)c2)c(=O)c(-c2ccc(F)cc2F)c1.
What is the InChIKey of 5-(2,4-difluorophenyl)-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide?
The InChIKey is PBLZLXLYSWYMEW-MRXNPFEDSA-N. The full InChI is InChI=1S/C30H27F3N6O4/c1-15(2)39-12-20(19-6-4-17(31)10-22(19)32)27(41)21(13-39)30(42)36-18-5-7-24(23(33)11-18)43-25-8-9-34-28-26(25)29(38-37-28)35-16(3)14-40/h4-13,15-16,40H,14H2,1-3H3,(H,36,42)(H2,34,35,37,38)/t16-/m1/s1.
What are the key properties of 5-(2,4-difluorophenyl)-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide?
5-(2,4-difluorophenyl)-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide has a molecular weight of 592.58 g/mol, XLogP of 5.62, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)-N-[3-fluoro-4-[[3-[[(2R)-1-hydroxypropan-2-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 146432457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).