2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)benzoic acid

C20H11F2N3O3 — CID 58087540

IUPAC2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)benzoic acid
SMILESO=C(O)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F
InChIInChI=1S/C20H11F2N3O3/c21-15-4-3-12(20(27)28)17(22)16(15)18(26)14-9-25-19-13(14)6-11(8-24-19)10-2-1-5-23-7-10/h1-9H,(H,24,25)(H,27,28)
InChIKeyHXZNQONFXBCZDT-UHFFFAOYSA-N
MW379.32 g/mol
LogP3.83
Rot. Bonds4

About 2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)benzoic acid

2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)benzoic acid (PubChem CID 58087540) has the molecular formula C20H11F2N3O3 and a molecular weight of 379.32 g/mol. Its IUPAC name is 2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)benzoic acid.

Molecular Properties

Compound Name2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)benzoic acid
PubChem CID58087540
Molecular FormulaC20H11F2N3O3
Molecular Weight379.32 g/mol
Exact Mass379.08
IUPAC Name2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)benzoic acid
SMILESO=C(O)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F
InChIInChI=1S/C20H11F2N3O3/c21-15-4-3-12(20(27)28)17(22)16(15)18(26)14-9-25-19-13(14)6-11(8-24-19)10-2-1-5-23-7-10/h1-9H,(H,24,25)(H,27,28)
InChIKeyHXZNQONFXBCZDT-UHFFFAOYSA-N
XLogP3.83
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.32
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)benzoic acid?
The IUPAC name of 2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)benzoic acid (CID 58087540) is 2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)benzoic acid.
What is the SMILES notation for 2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)benzoic acid?
The canonical SMILES for 2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)benzoic acid is O=C(O)c1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F.
What is the InChIKey of 2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)benzoic acid?
The InChIKey is HXZNQONFXBCZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F2N3O3/c21-15-4-3-12(20(27)28)17(22)16(15)18(26)14-9-25-19-13(14)6-11(8-24-19)10-2-1-5-23-7-10/h1-9H,(H,24,25)(H,27,28).
What are the key properties of 2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)benzoic acid?
2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)benzoic acid has a molecular weight of 379.32 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)benzoic acid is sourced from PubChem (CID 58087540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).