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

C29H23F2N7O3 — CID 129243224

IUPAC3-[4-[(5R)-4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]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(Cc4ccccc4F)c4ncc(F)cc34)nc(N)c21
InChIInChI=1S/C29H23F2N7O3/c1-29(17-9-6-15(7-10-17)8-11-21(39)40)22-24(32)34-26(35-25(22)36-28(29)41)23-19-12-18(30)13-33-27(19)38(37-23)14-16-4-2-3-5-20(16)31/h2-7,9-10,12-13H,8,11,14H2,1H3,(H,39,40)(H3,32,34,35,36,41)/t29-/m1/s1
InChIKeyUZGNOXRZXWXYAT-GDLZYMKVSA-N
MW555.55 g/mol
LogP4.07
Rot. Bonds7

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

3-[4-[(5R)-4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid (PubChem CID 129243224) has the molecular formula C29H23F2N7O3 and a molecular weight of 555.55 g/mol. Its IUPAC name is 3-[4-[(5R)-4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]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-[(5R)-4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
PubChem CID129243224
Molecular FormulaC29H23F2N7O3
Molecular Weight555.55 g/mol
Exact Mass555.18
IUPAC Name3-[4-[(5R)-4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]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(Cc4ccccc4F)c4ncc(F)cc34)nc(N)c21
InChIInChI=1S/C29H23F2N7O3/c1-29(17-9-6-15(7-10-17)8-11-21(39)40)22-24(32)34-26(35-25(22)36-28(29)41)23-19-12-18(30)13-33-27(19)38(37-23)14-16-4-2-3-5-20(16)31/h2-7,9-10,12-13H,8,11,14H2,1H3,(H,39,40)(H3,32,34,35,36,41)/t29-/m1/s1
InChIKeyUZGNOXRZXWXYAT-GDLZYMKVSA-N
XLogP4.07
TPSA148.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.55
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[4-[(5R)-4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]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-[(5R)-4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]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-[(5R)-4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid (CID 129243224) is 3-[4-[(5R)-4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]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-[(5R)-4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]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-[(5R)-4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]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(Cc4ccccc4F)c4ncc(F)cc34)nc(N)c21.
What is the InChIKey of 3-[4-[(5R)-4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]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 UZGNOXRZXWXYAT-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H23F2N7O3/c1-29(17-9-6-15(7-10-17)8-11-21(39)40)22-24(32)34-26(35-25(22)36-28(29)41)23-19-12-18(30)13-33-27(19)38(37-23)14-16-4-2-3-5-20(16)31/h2-7,9-10,12-13H,8,11,14H2,1H3,(H,39,40)(H3,32,34,35,36,41)/t29-/m1/s1.
What are the key properties of 3-[4-[(5R)-4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?
3-[4-[(5R)-4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]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 555.55 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5R)-4-amino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]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 129243224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).