2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid

C18H13FN4O3 — CID 67278908

IUPAC2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid
SMILESN#Cc1cc2cc(C(=O)NC(Cc3ccc(F)cc3)C(=O)O)[nH]c2cn1
InChIInChI=1S/C18H13FN4O3/c19-12-3-1-10(2-4-12)5-15(18(25)26)23-17(24)14-7-11-6-13(8-20)21-9-16(11)22-14/h1-4,6-7,9,15,22H,5H2,(H,23,24)(H,25,26)
InChIKeyXDAHLUYBNPTVAD-UHFFFAOYSA-N
MW352.33 g/mol
LogP2.00
Rot. Bonds5

About 2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid

2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 67278908) has the molecular formula C18H13FN4O3 and a molecular weight of 352.33 g/mol. Its IUPAC name is 2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID67278908
Molecular FormulaC18H13FN4O3
Molecular Weight352.33 g/mol
Exact Mass352.10
IUPAC Name2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid
SMILESN#Cc1cc2cc(C(=O)NC(Cc3ccc(F)cc3)C(=O)O)[nH]c2cn1
InChIInChI=1S/C18H13FN4O3/c19-12-3-1-10(2-4-12)5-15(18(25)26)23-17(24)14-7-11-6-13(8-20)21-9-16(11)22-14/h1-4,6-7,9,15,22H,5H2,(H,23,24)(H,25,26)
InChIKeyXDAHLUYBNPTVAD-UHFFFAOYSA-N
XLogP2.00
TPSA118.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)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

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid (CID 67278908) is 2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid is N#Cc1cc2cc(C(=O)NC(Cc3ccc(F)cc3)C(=O)O)[nH]c2cn1.
What is the InChIKey of 2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is XDAHLUYBNPTVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O3/c19-12-3-1-10(2-4-12)5-15(18(25)26)23-17(24)14-7-11-6-13(8-20)21-9-16(11)22-14/h1-4,6-7,9,15,22H,5H2,(H,23,24)(H,25,26).
What are the key properties of 2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid?
2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 352.33 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 67278908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).