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

C22H15F2N3O4 — CID 134450432

IUPACmethyl 2-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]acetate
SMILESCOC(=O)COc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F
InChIInChI=1S/C22H15F2N3O4/c1-30-18(28)11-31-17-5-4-16(23)19(20(17)24)21(29)15-10-27-22-14(15)7-13(9-26-22)12-3-2-6-25-8-12/h2-10H,11H2,1H3,(H,26,27)
InChIKeyIQQVCNIZKQDYSQ-UHFFFAOYSA-N
MW423.38 g/mol
LogP3.69
Rot. Bonds6

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

methyl 2-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]acetate (PubChem CID 134450432) has the molecular formula C22H15F2N3O4 and a molecular weight of 423.38 g/mol. Its IUPAC name is methyl 2-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]acetate
PubChem CID134450432
Molecular FormulaC22H15F2N3O4
Molecular Weight423.38 g/mol
Exact Mass423.10
IUPAC Namemethyl 2-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]acetate
SMILESCOC(=O)COc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F
InChIInChI=1S/C22H15F2N3O4/c1-30-18(28)11-31-17-5-4-16(23)19(20(17)24)21(29)15-10-27-22-14(15)7-13(9-26-22)12-3-2-6-25-8-12/h2-10H,11H2,1H3,(H,26,27)
InChIKeyIQQVCNIZKQDYSQ-UHFFFAOYSA-N
XLogP3.69
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]acetate?
The IUPAC name of methyl 2-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]acetate (CID 134450432) is methyl 2-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]acetate.
What is the SMILES notation for methyl 2-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]acetate?
The canonical SMILES for methyl 2-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]acetate is COC(=O)COc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F.
What is the InChIKey of methyl 2-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]acetate?
The InChIKey is IQQVCNIZKQDYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3O4/c1-30-18(28)11-31-17-5-4-16(23)19(20(17)24)21(29)15-10-27-22-14(15)7-13(9-26-22)12-3-2-6-25-8-12/h2-10H,11H2,1H3,(H,26,27).
What are the key properties of methyl 2-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]acetate?
methyl 2-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]acetate has a molecular weight of 423.38 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]acetate is sourced from PubChem (CID 134450432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).