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

C33H31FN8O4 — CID 129242927

IUPAC(2S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]butanoic acid
SMILESCC[C@H](NC(=O)CCc1ccc([C@]2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c32)cc1)C(=O)O
InChIInChI=1S/C33H31FN8O4/c1-3-23(31(44)45)37-24(43)15-12-18-10-13-20(14-11-18)33(2)25-27(35)38-29(39-28(25)40-32(33)46)26-21-8-6-16-36-30(21)42(41-26)17-19-7-4-5-9-22(19)34/h4-11,13-14,16,23H,3,12,15,17H2,1-2H3,(H,37,43)(H,44,45)(H3,35,38,39,40,46)/t23-,33-/m0/s1
InChIKeyUOQCFXSCXJQUJU-WYOOIXGGSA-N
MW622.66 g/mol
LogP3.83
Rot. Bonds10

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

(2S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]butanoic acid (PubChem CID 129242927) has the molecular formula C33H31FN8O4 and a molecular weight of 622.66 g/mol. Its IUPAC name is (2S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]butanoic acid
PubChem CID129242927
Molecular FormulaC33H31FN8O4
Molecular Weight622.66 g/mol
Exact Mass622.25
IUPAC Name(2S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]butanoic acid
SMILESCC[C@H](NC(=O)CCc1ccc([C@]2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c32)cc1)C(=O)O
InChIInChI=1S/C33H31FN8O4/c1-3-23(31(44)45)37-24(43)15-12-18-10-13-20(14-11-18)33(2)25-27(35)38-29(39-28(25)40-32(33)46)26-21-8-6-16-36-30(21)42(41-26)17-19-7-4-5-9-22(19)34/h4-11,13-14,16,23H,3,12,15,17H2,1-2H3,(H,37,43)(H,44,45)(H3,35,38,39,40,46)/t23-,33-/m0/s1
InChIKeyUOQCFXSCXJQUJU-WYOOIXGGSA-N
XLogP3.83
TPSA178.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.66
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]butanoic acid?
The IUPAC name of (2S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]butanoic acid (CID 129242927) is (2S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]butanoic acid?
The canonical SMILES for (2S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]butanoic acid is CC[C@H](NC(=O)CCc1ccc([C@]2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c32)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]butanoic acid?
The InChIKey is UOQCFXSCXJQUJU-WYOOIXGGSA-N. The full InChI is InChI=1S/C33H31FN8O4/c1-3-23(31(44)45)37-24(43)15-12-18-10-13-20(14-11-18)33(2)25-27(35)38-29(39-28(25)40-32(33)46)26-21-8-6-16-36-30(21)42(41-26)17-19-7-4-5-9-22(19)34/h4-11,13-14,16,23H,3,12,15,17H2,1-2H3,(H,37,43)(H,44,45)(H3,35,38,39,40,46)/t23-,33-/m0/s1.
What are the key properties of (2S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]butanoic acid?
(2S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]butanoic acid has a molecular weight of 622.66 g/mol, XLogP of 3.83, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[4-[(5S)-4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoylamino]butanoic acid is sourced from PubChem (CID 129242927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).