5-(3,4-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 146432802

IUPAC5-(3,4-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)c(F)c2)c1
InChIInChI=1S/C30H27F3N6O4/c1-15(2)39-12-19(17-4-6-21(31)22(32)10-17)27(41)20(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
InChIKeyJTRDKDJHCIVDAL-MRXNPFEDSA-N
MW592.58 g/mol
LogP5.62
Rot. Bonds9

About 5-(3,4-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-(3,4-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 146432802) has the molecular formula C30H27F3N6O4 and a molecular weight of 592.58 g/mol. Its IUPAC name is 5-(3,4-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-(3,4-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 CID146432802
Molecular FormulaC30H27F3N6O4
Molecular Weight592.58 g/mol
Exact Mass592.20
IUPAC Name5-(3,4-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)c(F)c2)c1
InChIInChI=1S/C30H27F3N6O4/c1-15(2)39-12-19(17-4-6-21(31)22(32)10-17)27(41)20(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
InChIKeyJTRDKDJHCIVDAL-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-(3,4-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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Related Compounds

TAM&Met-IN-1
CID 146425949
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-5-(4-fluorophenyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
CID 24901682
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-5-(4-fluorophenyl)-1-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
CID 24901683
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-5-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
CID 24901684
1-cyclopropyl-N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-5-(4-fluorophenyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
CID 24901685
1-(3-fluoro-4-methoxyphenyl)-N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-5-(4-fluorophenyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
CID 24901687
1-(3-fluoro-4-(3-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl)-3-(2-(4-fluorophenyl)acetyl)urea
CID 21081475
US11104676, Example 103
CID 146432453
US11104676, Example 100
CID 146432496
US11104676, Example 121
CID 146432800
US11104676, Example 72
CID 162678257
US11104676, Example 84
CID 162678269

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-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-(3,4-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 146432802) is 5-(3,4-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-(3,4-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-(3,4-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)c(F)c2)c1.
What is the InChIKey of 5-(3,4-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 JTRDKDJHCIVDAL-MRXNPFEDSA-N. The full InChI is InChI=1S/C30H27F3N6O4/c1-15(2)39-12-19(17-4-6-21(31)22(32)10-17)27(41)20(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-(3,4-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-(3,4-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-(3,4-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 146432802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).