3-[4-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid

C26H24F3N7O3 — CID 129243323

IUPAC3-[4-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
SMILESC[C@@]1(c2ccc(CCC(=O)O)cc2)C(=O)Nc2nc(-c3nn(CCCC(F)(F)F)c4ncccc34)nc(N)c21
InChIInChI=1S/C26H24F3N7O3/c1-25(15-8-5-14(6-9-15)7-10-17(37)38)18-20(30)32-22(33-21(18)34-24(25)39)19-16-4-2-12-31-23(16)36(35-19)13-3-11-26(27,28)29/h2,4-6,8-9,12H,3,7,10-11,13H2,1H3,(H,37,38)(H3,30,32,33,34,39)/t25-/m0/s1
InChIKeyZOROOQOTYIIAGL-VWLOTQADSA-N
MW539.52 g/mol
LogP4.09
Rot. Bonds8

About 3-[4-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid

3-[4-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid (PubChem CID 129243323) has the molecular formula C26H24F3N7O3 and a molecular weight of 539.52 g/mol. Its IUPAC name is 3-[4-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
PubChem CID129243323
Molecular FormulaC26H24F3N7O3
Molecular Weight539.52 g/mol
Exact Mass539.19
IUPAC Name3-[4-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
SMILESC[C@@]1(c2ccc(CCC(=O)O)cc2)C(=O)Nc2nc(-c3nn(CCCC(F)(F)F)c4ncccc34)nc(N)c21
InChIInChI=1S/C26H24F3N7O3/c1-25(15-8-5-14(6-9-15)7-10-17(37)38)18-20(30)32-22(33-21(18)34-24(25)39)19-16-4-2-12-31-23(16)36(35-19)13-3-11-26(27,28)29/h2,4-6,8-9,12H,3,7,10-11,13H2,1H3,(H,37,38)(H3,30,32,33,34,39)/t25-/m0/s1
InChIKeyZOROOQOTYIIAGL-VWLOTQADSA-N
XLogP4.09
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.52
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[4-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid (CID 129243323) is 3-[4-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid is C[C@@]1(c2ccc(CCC(=O)O)cc2)C(=O)Nc2nc(-c3nn(CCCC(F)(F)F)c4ncccc34)nc(N)c21.
What is the InChIKey of 3-[4-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?
The InChIKey is ZOROOQOTYIIAGL-VWLOTQADSA-N. The full InChI is InChI=1S/C26H24F3N7O3/c1-25(15-8-5-14(6-9-15)7-10-17(37)38)18-20(30)32-22(33-21(18)34-24(25)39)19-16-4-2-12-31-23(16)36(35-19)13-3-11-26(27,28)29/h2,4-6,8-9,12H,3,7,10-11,13H2,1H3,(H,37,38)(H3,30,32,33,34,39)/t25-/m0/s1.
What are the key properties of 3-[4-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?
3-[4-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid has a molecular weight of 539.52 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5S)-4-amino-5-methyl-6-oxo-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid is sourced from PubChem (CID 129243323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).