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

C18H18F2N2O4 — CID 70842365

IUPAC[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCOCCOc1ccc(F)c(C(=O)C2CNc3ncc(OC)cc32)c1F
InChIInChI=1S/C18H18F2N2O4/c1-24-5-6-26-14-4-3-13(19)15(16(14)20)17(23)12-9-22-18-11(12)7-10(25-2)8-21-18/h3-4,7-8,12H,5-6,9H2,1-2H3,(H,21,22)
InChIKeyCOXPBSAGZBFCDE-UHFFFAOYSA-N
MW364.35 g/mol
LogP2.79
Rot. Bonds7

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

[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 70842365) has the molecular formula C18H18F2N2O4 and a molecular weight of 364.35 g/mol. Its IUPAC name is [2,6-difluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID70842365
Molecular FormulaC18H18F2N2O4
Molecular Weight364.35 g/mol
Exact Mass364.12
IUPAC Name[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCOCCOc1ccc(F)c(C(=O)C2CNc3ncc(OC)cc32)c1F
InChIInChI=1S/C18H18F2N2O4/c1-24-5-6-26-14-4-3-13(19)15(16(14)20)17(23)12-9-22-18-11(12)7-10(25-2)8-21-18/h3-4,7-8,12H,5-6,9H2,1-2H3,(H,21,22)
InChIKeyCOXPBSAGZBFCDE-UHFFFAOYSA-N
XLogP2.79
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of [2,6-difluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 70842365) is [2,6-difluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for [2,6-difluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for [2,6-difluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is COCCOc1ccc(F)c(C(=O)C2CNc3ncc(OC)cc32)c1F.
What is the InChIKey of [2,6-difluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is COXPBSAGZBFCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O4/c1-24-5-6-26-14-4-3-13(19)15(16(14)20)17(23)12-9-22-18-11(12)7-10(25-2)8-21-18/h3-4,7-8,12H,5-6,9H2,1-2H3,(H,21,22).
What are the key properties of [2,6-difluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
[2,6-difluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 364.35 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-3-(2-methoxyethoxy)phenyl]-(5-methoxy-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 70842365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).