[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C22H17F2N3O3 — CID 58086782

IUPAC[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCOCCOc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F
InChIInChI=1S/C22H17F2N3O3/c1-29-7-8-30-18-5-4-17(23)19(20(18)24)21(28)16-12-27-22-15(16)9-14(11-26-22)13-3-2-6-25-10-13/h2-6,9-12H,7-8H2,1H3,(H,26,27)
InChIKeyIOTAYYFNYFUMMB-UHFFFAOYSA-N
MW409.39 g/mol
LogP4.16
Rot. Bonds7

About [2,6-difluoro-3-(2-methoxyethoxy)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 58086782) has the molecular formula C22H17F2N3O3 and a molecular weight of 409.39 g/mol. Its IUPAC name is [2,6-difluoro-3-(2-methoxyethoxy)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID58086782
Molecular FormulaC22H17F2N3O3
Molecular Weight409.39 g/mol
Exact Mass409.12
IUPAC Name[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCOCCOc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F
InChIInChI=1S/C22H17F2N3O3/c1-29-7-8-30-18-5-4-17(23)19(20(18)24)21(28)16-12-27-22-15(16)9-14(11-26-22)13-3-2-6-25-10-13/h2-6,9-12H,7-8H2,1H3,(H,26,27)
InChIKeyIOTAYYFNYFUMMB-UHFFFAOYSA-N
XLogP4.16
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-3-(2-methoxyethoxy)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [2,6-difluoro-3-(2-methoxyethoxy)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 58086782) is [2,6-difluoro-3-(2-methoxyethoxy)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [2,6-difluoro-3-(2-methoxyethoxy)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [2,6-difluoro-3-(2-methoxyethoxy)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is COCCOc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F.
What is the InChIKey of [2,6-difluoro-3-(2-methoxyethoxy)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is IOTAYYFNYFUMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O3/c1-29-7-8-30-18-5-4-17(23)19(20(18)24)21(28)16-12-27-22-15(16)9-14(11-26-22)13-3-2-6-25-10-13/h2-6,9-12H,7-8H2,1H3,(H,26,27).
What are the key properties of [2,6-difluoro-3-(2-methoxyethoxy)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 409.39 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-3-(2-methoxyethoxy)phenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 58086782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).