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

C26H23F4N7O3 — CID 129243166

IUPAC3-[4-[(5S)-4-amino-2-[5-fluoro-1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-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)c4ncc(F)cc34)nc(N)c21
InChIInChI=1S/C26H23F4N7O3/c1-25(14-6-3-13(4-7-14)5-8-17(38)39)18-20(31)33-22(34-21(18)35-24(25)40)19-16-11-15(27)12-32-23(16)37(36-19)10-2-9-26(28,29)30/h3-4,6-7,11-12H,2,5,8-10H2,1H3,(H,38,39)(H3,31,33,34,35,40)/t25-/m0/s1
InChIKeyWYOCHVMTEOIPAS-VWLOTQADSA-N
MW557.51 g/mol
LogP4.23
Rot. Bonds8

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

3-[4-[(5S)-4-amino-2-[5-fluoro-1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid (PubChem CID 129243166) has the molecular formula C26H23F4N7O3 and a molecular weight of 557.51 g/mol. Its IUPAC name is 3-[4-[(5S)-4-amino-2-[5-fluoro-1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(5S)-4-amino-2-[5-fluoro-1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
PubChem CID129243166
Molecular FormulaC26H23F4N7O3
Molecular Weight557.51 g/mol
Exact Mass557.18
IUPAC Name3-[4-[(5S)-4-amino-2-[5-fluoro-1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-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)c4ncc(F)cc34)nc(N)c21
InChIInChI=1S/C26H23F4N7O3/c1-25(14-6-3-13(4-7-14)5-8-17(38)39)18-20(31)33-22(34-21(18)35-24(25)40)19-16-11-15(27)12-32-23(16)37(36-19)10-2-9-26(28,29)30/h3-4,6-7,11-12H,2,5,8-10H2,1H3,(H,38,39)(H3,31,33,34,35,40)/t25-/m0/s1
InChIKeyWYOCHVMTEOIPAS-VWLOTQADSA-N
XLogP4.23
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.51
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[4-[(5S)-4-amino-2-[5-fluoro-1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-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-2-[5-fluoro-1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(5S)-4-amino-2-[5-fluoro-1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid (CID 129243166) is 3-[4-[(5S)-4-amino-2-[5-fluoro-1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(5S)-4-amino-2-[5-fluoro-1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(5S)-4-amino-2-[5-fluoro-1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-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)c4ncc(F)cc34)nc(N)c21.
What is the InChIKey of 3-[4-[(5S)-4-amino-2-[5-fluoro-1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?
The InChIKey is WYOCHVMTEOIPAS-VWLOTQADSA-N. The full InChI is InChI=1S/C26H23F4N7O3/c1-25(14-6-3-13(4-7-14)5-8-17(38)39)18-20(31)33-22(34-21(18)35-24(25)40)19-16-11-15(27)12-32-23(16)37(36-19)10-2-9-26(28,29)30/h3-4,6-7,11-12H,2,5,8-10H2,1H3,(H,38,39)(H3,31,33,34,35,40)/t25-/m0/s1.
What are the key properties of 3-[4-[(5S)-4-amino-2-[5-fluoro-1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?
3-[4-[(5S)-4-amino-2-[5-fluoro-1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid has a molecular weight of 557.51 g/mol, XLogP of 4.23, 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-2-[5-fluoro-1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid is sourced from PubChem (CID 129243166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).