2-(3-chloro-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylic acid

C24H25ClFN3O3S — CID 165391744

About 2-(3-chloro-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylic acid

2-(3-chloro-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylic acid (PubChem CID 165391744) has the molecular formula C24H25ClFN3O3S and a molecular weight of 490.00 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(3-chloro-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylic acid
• PubChem CID: 165391744
• Molecular Formula: C24H25ClFN3O3S
• Molecular Weight: 490.00 g/mol
• Exact Mass: 489.13
• IUPAC Name: 2-(3-chloro-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylic acid
• SMILES: CS(C)(C)CCOCn1c(-c2ccnc3[nH]ccc23)cc(C(=O)O)c1-c1cccc(Cl)c1F
• InChI: InChI=1S/C24H25ClFN3O3S/c1-33(2,3)12-11-32-14-29-20(15-7-9-27-23-16(15)8-10-28-23)13-18(24(30)31)22(29)17-5-4-6-19(25)21(17)26/h4-10,13H,11-12,14H2,1-3H3,(H,27,28)(H,30,31)
• InChIKey: NZERTWCZYLZYHN-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 80.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.00
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylic acid?

The IUPAC name of 2-(3-chloro-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylic acid (CID 165391744) is 2-(3-chloro-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylic acid.

What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylic acid?

The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylic acid is CS(C)(C)CCOCn1c(-c2ccnc3[nH]ccc23)cc(C(=O)O)c1-c1cccc(Cl)c1F.

What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylic acid?

The InChIKey is NZERTWCZYLZYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O3S/c1-33(2,3)12-11-32-14-29-20(15-7-9-27-23-16(15)8-10-28-23)13-18(24(30)31)22(29)17-5-4-6-19(25)21(17)26/h4-10,13H,11-12,14H2,1-3H3,(H,27,28)(H,30,31).

What are the key properties of 2-(3-chloro-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylic acid?

2-(3-chloro-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylic acid has a molecular weight of 490.00 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 165391744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).