2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid

C17H9F2N3O2S — CID 121457579

IUPAC2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-n2cc(-c3ccc(F)c(F)c3)c3cccnc32)n1
InChIInChI=1S/C17H9F2N3O2S/c18-12-4-3-9(6-13(12)19)11-7-22(15-10(11)2-1-5-20-15)17-21-14(8-25-17)16(23)24/h1-8H,(H,23,24)
InChIKeyWYOZZIWOXNJXGF-UHFFFAOYSA-N
MW357.34 g/mol
LogP4.13
Rot. Bonds3

About 2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid

2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121457579) has the molecular formula C17H9F2N3O2S and a molecular weight of 357.34 g/mol. Its IUPAC name is 2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121457579
Molecular FormulaC17H9F2N3O2S
Molecular Weight357.34 g/mol
Exact Mass357.04
IUPAC Name2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-n2cc(-c3ccc(F)c(F)c3)c3cccnc32)n1
InChIInChI=1S/C17H9F2N3O2S/c18-12-4-3-9(6-13(12)19)11-7-22(15-10(11)2-1-5-20-15)17-21-14(8-25-17)16(23)24/h1-8H,(H,23,24)
InChIKeyWYOZZIWOXNJXGF-UHFFFAOYSA-N
XLogP4.13
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121457579) is 2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(-n2cc(-c3ccc(F)c(F)c3)c3cccnc32)n1.
What is the InChIKey of 2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WYOZZIWOXNJXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F2N3O2S/c18-12-4-3-9(6-13(12)19)11-7-22(15-10(11)2-1-5-20-15)17-21-14(8-25-17)16(23)24/h1-8H,(H,23,24).
What are the key properties of 2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 357.34 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-difluorophenyl)pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121457579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).