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

C18H13FN4O3 — CID 59753658

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

(2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 59753658) has the molecular formula C18H13FN4O3 and a molecular weight of 352.33 g/mol. Its IUPAC name is (2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid
• PubChem CID: 59753658
• Molecular Formula: C18H13FN4O3
• Molecular Weight: 352.33 g/mol
• Exact Mass: 352.10
• IUPAC Name: (2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid
• SMILES: N#Cc1cc2cc(C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)O)[nH]c2cn1
• InChI: 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)/t15-/m0/s1
• InChIKey: XDAHLUYBNPTVAD-HNNXBMFYSA-N
• XLogP: 2.00
• TPSA: 118.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.33
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid?

The IUPAC name of (2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid (CID 59753658) is (2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid?

The canonical SMILES for (2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid is N#Cc1cc2cc(C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)O)[nH]c2cn1.

What is the InChIKey of (2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid?

The InChIKey is XDAHLUYBNPTVAD-HNNXBMFYSA-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)/t15-/m0/s1.

What are the key properties of (2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid?

(2S)-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 (2S)-2-[(5-cyano-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 59753658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).