6-(6-fluoro-3-pyridinyl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine

C27H22FN5O4 — CID 137405244

IUPAC6-(6-fluoro-3-pyridinyl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine
SMILESCOc1ccc(C2COc3cc(Cn4cnc5cc(-c6ccc(F)nc6)cnc54)cc(OC)c3O2)cn1
InChIInChI=1S/C27H22FN5O4/c1-34-21-7-16(8-22-26(21)37-23(14-36-22)18-4-6-25(35-2)30-11-18)13-33-15-32-20-9-19(12-31-27(20)33)17-3-5-24(28)29-10-17/h3-12,15,23H,13-14H2,1-2H3
InChIKeyLUPFROSUMULLKF-UHFFFAOYSA-N
MW499.50 g/mol
LogP4.61
Rot. Bonds6

About 6-(6-fluoro-3-pyridinyl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine

6-(6-fluoro-3-pyridinyl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine (PubChem CID 137405244) has the molecular formula C27H22FN5O4 and a molecular weight of 499.50 g/mol. Its IUPAC name is 6-(6-fluoro-3-pyridinyl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name6-(6-fluoro-3-pyridinyl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine
PubChem CID137405244
Molecular FormulaC27H22FN5O4
Molecular Weight499.50 g/mol
Exact Mass499.17
IUPAC Name6-(6-fluoro-3-pyridinyl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine
SMILESCOc1ccc(C2COc3cc(Cn4cnc5cc(-c6ccc(F)nc6)cnc54)cc(OC)c3O2)cn1
InChIInChI=1S/C27H22FN5O4/c1-34-21-7-16(8-22-26(21)37-23(14-36-22)18-4-6-25(35-2)30-11-18)13-33-15-32-20-9-19(12-31-27(20)33)17-3-5-24(28)29-10-17/h3-12,15,23H,13-14H2,1-2H3
InChIKeyLUPFROSUMULLKF-UHFFFAOYSA-N
XLogP4.61
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-(6-fluoro-3-pyridinyl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(6-fluoro-3-pyridinyl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine?
The IUPAC name of 6-(6-fluoro-3-pyridinyl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine (CID 137405244) is 6-(6-fluoro-3-pyridinyl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 6-(6-fluoro-3-pyridinyl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 6-(6-fluoro-3-pyridinyl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine is COc1ccc(C2COc3cc(Cn4cnc5cc(-c6ccc(F)nc6)cnc54)cc(OC)c3O2)cn1.
What is the InChIKey of 6-(6-fluoro-3-pyridinyl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine?
The InChIKey is LUPFROSUMULLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O4/c1-34-21-7-16(8-22-26(21)37-23(14-36-22)18-4-6-25(35-2)30-11-18)13-33-15-32-20-9-19(12-31-27(20)33)17-3-5-24(28)29-10-17/h3-12,15,23H,13-14H2,1-2H3.
What are the key properties of 6-(6-fluoro-3-pyridinyl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine?
6-(6-fluoro-3-pyridinyl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine has a molecular weight of 499.50 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-fluoro-3-pyridinyl)-3-[[5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 137405244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).