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

C24H25F2N3O3S — CID 165391704

IUPAC2-(2,3-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylic acid
SMILESCS(C)(C)CCOCn1c(-c2ccnc3[nH]ccc23)cc(C(=O)O)c1-c1cccc(F)c1F
InChIInChI=1S/C24H25F2N3O3S/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)
InChIKeyJRUHOJZLMBXCAS-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.34
Rot. Bonds8

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

2-(2,3-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylic acid (PubChem CID 165391704) has the molecular formula C24H25F2N3O3S and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-(2,3-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylic acid
PubChem CID165391704
Molecular FormulaC24H25F2N3O3S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name2-(2,3-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylic acid
SMILESCS(C)(C)CCOCn1c(-c2ccnc3[nH]ccc23)cc(C(=O)O)c1-c1cccc(F)c1F
InChIInChI=1S/C24H25F2N3O3S/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)
InChIKeyJRUHOJZLMBXCAS-UHFFFAOYSA-N
XLogP5.34
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(2,3-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylic acid (CID 165391704) is 2-(2,3-difluorophenyl)-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-(2,3-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(2,3-difluorophenyl)-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(F)c1F.
What is the InChIKey of 2-(2,3-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylic acid?
The InChIKey is JRUHOJZLMBXCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O3S/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-(2,3-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylic acid?
2-(2,3-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylic acid has a molecular weight of 473.55 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 165391704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).