(2E)-2-[[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]methylidene]butanoic acid

C28H24FN3O2 — CID 86760955

About (2E)-2-[[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]methylidene]butanoic acid

(2E)-2-[[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]methylidene]butanoic acid (PubChem CID 86760955) has the molecular formula C28H24FN3O2 and a molecular weight of 453.52 g/mol. Its IUPAC name is (2E)-2-[[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]methylidene]butanoic acid.

Molecular Properties

• Compound Name: (2E)-2-[[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]methylidene]butanoic acid
• PubChem CID: 86760955
• Molecular Formula: C28H24FN3O2
• Molecular Weight: 453.52 g/mol
• Exact Mass: 453.19
• IUPAC Name: (2E)-2-[[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]methylidene]butanoic acid
• SMILES: CC/C(=C\c1c(C#N)c2c(C)cc(C)nc2n1C(c1ccccc1)c1ccc(F)cc1)C(=O)O
• InChI: InChI=1S/C28H24FN3O2/c1-4-19(28(33)34)15-24-23(16-30)25-17(2)14-18(3)31-27(25)32(24)26(20-8-6-5-7-9-20)21-10-12-22(29)13-11-21/h5-15,26H,4H2,1-3H3,(H,33,34)/b19-15+
• InChIKey: UEOASDQWOFMRDS-XDJHFCHBSA-N
• XLogP: 6.18
• TPSA: 78.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.52
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]methylidene]butanoic acid?

The IUPAC name of (2E)-2-[[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]methylidene]butanoic acid (CID 86760955) is (2E)-2-[[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]methylidene]butanoic acid.

What is the SMILES notation for (2E)-2-[[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]methylidene]butanoic acid?

The canonical SMILES for (2E)-2-[[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]methylidene]butanoic acid is CC/C(=C\c1c(C#N)c2c(C)cc(C)nc2n1C(c1ccccc1)c1ccc(F)cc1)C(=O)O.

What is the InChIKey of (2E)-2-[[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]methylidene]butanoic acid?

The InChIKey is UEOASDQWOFMRDS-XDJHFCHBSA-N. The full InChI is InChI=1S/C28H24FN3O2/c1-4-19(28(33)34)15-24-23(16-30)25-17(2)14-18(3)31-27(25)32(24)26(20-8-6-5-7-9-20)21-10-12-22(29)13-11-21/h5-15,26H,4H2,1-3H3,(H,33,34)/b19-15+.

What are the key properties of (2E)-2-[[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]methylidene]butanoic acid?

(2E)-2-[[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]methylidene]butanoic acid has a molecular weight of 453.52 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[[3-cyano-1-[(4-fluorophenyl)-phenylmethyl]-4,6-dimethylpyrrolo[2,3-b]pyridin-2-yl]methylidene]butanoic acid is sourced from PubChem (CID 86760955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).