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

C21H13F2N3O4 — CID 134450433

IUPAC2-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F
InChIInChI=1S/C21H13F2N3O4/c22-15-3-4-16(30-10-17(27)28)19(23)18(15)20(29)14-9-26-21-13(14)6-12(8-25-21)11-2-1-5-24-7-11/h1-9H,10H2,(H,25,26)(H,27,28)
InChIKeyHKKQGWTZLYNMPG-UHFFFAOYSA-N
MW409.35 g/mol
LogP3.60
Rot. Bonds6

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

2-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]acetic acid (PubChem CID 134450433) has the molecular formula C21H13F2N3O4 and a molecular weight of 409.35 g/mol. Its IUPAC name is 2-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]acetic acid
PubChem CID134450433
Molecular FormulaC21H13F2N3O4
Molecular Weight409.35 g/mol
Exact Mass409.09
IUPAC Name2-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F
InChIInChI=1S/C21H13F2N3O4/c22-15-3-4-16(30-10-17(27)28)19(23)18(15)20(29)14-9-26-21-13(14)6-12(8-25-21)11-2-1-5-24-7-11/h1-9H,10H2,(H,25,26)(H,27,28)
InChIKeyHKKQGWTZLYNMPG-UHFFFAOYSA-N
XLogP3.60
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]acetic acid with MolForge

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Related Compounds

(E)-(4-(3,5-Difluorophenyl)-3H-pyrrolo(2,3-b)pyridin-3-ylidene)(3-methoxyphenyl)methanol
CID 11674979
(S)-2-(4-fluoro-3-((3-(4-methoxybenzoyl)-2,6-dimethyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl)phenoxy)propanoic acid
CID 25058068
(S)-2-(4-fluoro-3-((3-(4-methoxybenzoyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl)phenoxy)propanoic acid
CID 25211572
4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 44529739
3-[4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 44529767
4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid
CID 44529934
(R)-2-(3-((3-(4-methoxybenzoyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl)phenoxy)propanoic acid
CID 44561770
(S)-2-(3-((3-(4-methoxybenzoyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl)phenoxy)propanoic acid
CID 44561816
(S)-2-(2-fluoro-5-((3-(4-methoxybenzoyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)methyl)phenoxy)propanoic acid
CID 44561817
2-(3-((1-(3,4-difluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxamido)methyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy)acetic acid
CID 59362523
N-[3-[5-(2-cyclobutyloxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]pyrrolidine-1-sulfonamide
CID 60164318
US10030016, Example 5.8
CID 68161159

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]acetic acid?
The IUPAC name of 2-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]acetic acid (CID 134450433) is 2-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]acetic acid is O=C(O)COc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F.
What is the InChIKey of 2-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]acetic acid?
The InChIKey is HKKQGWTZLYNMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2N3O4/c22-15-3-4-16(30-10-17(27)28)19(23)18(15)20(29)14-9-26-21-13(14)6-12(8-25-21)11-2-1-5-24-7-11/h1-9H,10H2,(H,25,26)(H,27,28).
What are the key properties of 2-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]acetic acid?
2-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]acetic acid has a molecular weight of 409.35 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]acetic acid is sourced from PubChem (CID 134450433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).