2-(4-fluorophenyl)-3-oxo-3-[[4-(3-pyrimidin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]amino]propanoic acid

C25H17FN6O3 — CID 170305254

IUPAC2-(4-fluorophenyl)-3-oxo-3-[[4-(3-pyrimidin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]amino]propanoic acid
SMILESO=C(O)C(C(=O)Nc1cc(-c2[nH]c3cccnc3c2-c2ncccn2)ccn1)c1ccc(F)cc1
InChIInChI=1S/C25H17FN6O3/c26-16-6-4-14(5-7-16)19(25(34)35)24(33)32-18-13-15(8-12-27-18)21-20(23-29-10-2-11-30-23)22-17(31-21)3-1-9-28-22/h1-13,19,31H,(H,34,35)(H,27,32,33)
InChIKeyHFLIETUDGSQAON-UHFFFAOYSA-N
MW468.45 g/mol
LogP4.03
Rot. Bonds6

About 2-(4-fluorophenyl)-3-oxo-3-[[4-(3-pyrimidin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]amino]propanoic acid

2-(4-fluorophenyl)-3-oxo-3-[[4-(3-pyrimidin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]amino]propanoic acid (PubChem CID 170305254) has the molecular formula C25H17FN6O3 and a molecular weight of 468.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-oxo-3-[[4-(3-pyrimidin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-oxo-3-[[4-(3-pyrimidin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]amino]propanoic acid
PubChem CID170305254
Molecular FormulaC25H17FN6O3
Molecular Weight468.45 g/mol
Exact Mass468.13
IUPAC Name2-(4-fluorophenyl)-3-oxo-3-[[4-(3-pyrimidin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]amino]propanoic acid
SMILESO=C(O)C(C(=O)Nc1cc(-c2[nH]c3cccnc3c2-c2ncccn2)ccn1)c1ccc(F)cc1
InChIInChI=1S/C25H17FN6O3/c26-16-6-4-14(5-7-16)19(25(34)35)24(33)32-18-13-15(8-12-27-18)21-20(23-29-10-2-11-30-23)22-17(31-21)3-1-9-28-22/h1-13,19,31H,(H,34,35)(H,27,32,33)
InChIKeyHFLIETUDGSQAON-UHFFFAOYSA-N
XLogP4.03
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(4-fluorophenyl)-3-oxo-3-[[4-(3-pyrimidin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]amino]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-[3-(4-methylpyrimidin-2-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide
CID 121412061
N-[4-[3-(6-fluoro-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide
CID 121411952
N-[4-[3-(2-methylpyrimidin-5-yl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide
CID 121431775
2-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]propan-1-ol dichloride
CID 56946960
N-[4-(3-quinolin-8-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]acetamide
CID 121411797
2-[[4-[3-(4-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]amino]propan-1-ol;hydrochloride
CID 172873220
4,4-difluoro-N-[4-[5-fluoro-3-(4-fluoro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]-2-(4-fluorophenyl)butanamide
CID 162687462
(2R)-4,4,4-trifluoro-2-(4-fluorophenyl)-N-[4-(7-pyridin-2-yl-5H-pyrrolo[2,3-b]pyrazin-6-yl)-2-pyridinyl]butanamide
CID 162687276
2-chloro-N-[4-[3-(6-methyl-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide
CID 121431841
2-(4-fluorophenyl)-N-[4-(6-fluoro-3-phenyl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]acetamide
CID 162687627
methyl N-[4-[3-(6-methoxy-3-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]carbamate
CID 121412121
(2R)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(6-methoxy-3-pyridin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]butanamide
CID 170425628

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-oxo-3-[[4-(3-pyrimidin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]amino]propanoic acid?
The IUPAC name of 2-(4-fluorophenyl)-3-oxo-3-[[4-(3-pyrimidin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]amino]propanoic acid (CID 170305254) is 2-(4-fluorophenyl)-3-oxo-3-[[4-(3-pyrimidin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]amino]propanoic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-3-oxo-3-[[4-(3-pyrimidin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]amino]propanoic acid?
The canonical SMILES for 2-(4-fluorophenyl)-3-oxo-3-[[4-(3-pyrimidin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]amino]propanoic acid is O=C(O)C(C(=O)Nc1cc(-c2[nH]c3cccnc3c2-c2ncccn2)ccn1)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-oxo-3-[[4-(3-pyrimidin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]amino]propanoic acid?
The InChIKey is HFLIETUDGSQAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN6O3/c26-16-6-4-14(5-7-16)19(25(34)35)24(33)32-18-13-15(8-12-27-18)21-20(23-29-10-2-11-30-23)22-17(31-21)3-1-9-28-22/h1-13,19,31H,(H,34,35)(H,27,32,33).
What are the key properties of 2-(4-fluorophenyl)-3-oxo-3-[[4-(3-pyrimidin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]amino]propanoic acid?
2-(4-fluorophenyl)-3-oxo-3-[[4-(3-pyrimidin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]amino]propanoic acid has a molecular weight of 468.45 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-oxo-3-[[4-(3-pyrimidin-2-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-2-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 170305254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).