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

C22H15F2N3O3 — CID 161273130

IUPAC1-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]propan-2-one
SMILESCC(=O)COc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F
InChIInChI=1S/C22H15F2N3O3/c1-12(28)11-30-18-5-4-17(23)19(20(18)24)21(29)16-10-27-22-15(16)7-14(9-26-22)13-3-2-6-25-8-13/h2-10H,11H2,1H3,(H,26,27)
InChIKeyYHDPVDKRBVPROP-UHFFFAOYSA-N
MW407.38 g/mol
LogP4.10
Rot. Bonds6

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

1-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]propan-2-one (PubChem CID 161273130) has the molecular formula C22H15F2N3O3 and a molecular weight of 407.38 g/mol. Its IUPAC name is 1-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]propan-2-one.

Molecular Properties

Compound Name1-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]propan-2-one
PubChem CID161273130
Molecular FormulaC22H15F2N3O3
Molecular Weight407.38 g/mol
Exact Mass407.11
IUPAC Name1-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]propan-2-one
SMILESCC(=O)COc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F
InChIInChI=1S/C22H15F2N3O3/c1-12(28)11-30-18-5-4-17(23)19(20(18)24)21(29)16-10-27-22-15(16)7-14(9-26-22)13-3-2-6-25-8-13/h2-10H,11H2,1H3,(H,26,27)
InChIKeyYHDPVDKRBVPROP-UHFFFAOYSA-N
XLogP4.10
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]propan-2-one?
The IUPAC name of 1-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]propan-2-one (CID 161273130) is 1-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]propan-2-one.
What is the SMILES notation for 1-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]propan-2-one?
The canonical SMILES for 1-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]propan-2-one is CC(=O)COc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F.
What is the InChIKey of 1-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]propan-2-one?
The InChIKey is YHDPVDKRBVPROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3O3/c1-12(28)11-30-18-5-4-17(23)19(20(18)24)21(29)16-10-27-22-15(16)7-14(9-26-22)13-3-2-6-25-8-13/h2-10H,11H2,1H3,(H,26,27).
What are the key properties of 1-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]propan-2-one?
1-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]propan-2-one has a molecular weight of 407.38 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenoxy]propan-2-one is sourced from PubChem (CID 161273130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).