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

C23H20F2N4O4 — CID 126484039

IUPAC6-(difluoromethyl)-3-[[(3S)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine
SMILESCOc1ccc([C@H]2COc3cc(Cn4cnc5cc(C(F)F)cnc54)cc(OC)c3O2)cn1
InChIInChI=1S/C23H20F2N4O4/c1-30-17-5-13(10-29-12-28-16-7-15(22(24)25)9-27-23(16)29)6-18-21(17)33-19(11-32-18)14-3-4-20(31-2)26-8-14/h3-9,12,19,22H,10-11H2,1-2H3/t19-/m1/s1
InChIKeyNNALMBBVMICMFI-LJQANCHMSA-N
MW454.43 g/mol
LogP4.34
Rot. Bonds6

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

6-(difluoromethyl)-3-[[(3S)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine (PubChem CID 126484039) has the molecular formula C23H20F2N4O4 and a molecular weight of 454.43 g/mol. Its IUPAC name is 6-(difluoromethyl)-3-[[(3S)-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-(difluoromethyl)-3-[[(3S)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine
PubChem CID126484039
Molecular FormulaC23H20F2N4O4
Molecular Weight454.43 g/mol
Exact Mass454.15
IUPAC Name6-(difluoromethyl)-3-[[(3S)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine
SMILESCOc1ccc([C@H]2COc3cc(Cn4cnc5cc(C(F)F)cnc54)cc(OC)c3O2)cn1
InChIInChI=1S/C23H20F2N4O4/c1-30-17-5-13(10-29-12-28-16-7-15(22(24)25)9-27-23(16)29)6-18-21(17)33-19(11-32-18)14-3-4-20(31-2)26-8-14/h3-9,12,19,22H,10-11H2,1-2H3/t19-/m1/s1
InChIKeyNNALMBBVMICMFI-LJQANCHMSA-N
XLogP4.34
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-(difluoromethyl)-3-[[(3S)-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-(difluoromethyl)-3-[[(3S)-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-(difluoromethyl)-3-[[(3S)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine (CID 126484039) is 6-(difluoromethyl)-3-[[(3S)-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-(difluoromethyl)-3-[[(3S)-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-(difluoromethyl)-3-[[(3S)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine is COc1ccc([C@H]2COc3cc(Cn4cnc5cc(C(F)F)cnc54)cc(OC)c3O2)cn1.
What is the InChIKey of 6-(difluoromethyl)-3-[[(3S)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine?
The InChIKey is NNALMBBVMICMFI-LJQANCHMSA-N. The full InChI is InChI=1S/C23H20F2N4O4/c1-30-17-5-13(10-29-12-28-16-7-15(22(24)25)9-27-23(16)29)6-18-21(17)33-19(11-32-18)14-3-4-20(31-2)26-8-14/h3-9,12,19,22H,10-11H2,1-2H3/t19-/m1/s1.
What are the key properties of 6-(difluoromethyl)-3-[[(3S)-5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridine?
6-(difluoromethyl)-3-[[(3S)-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 454.43 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-3-[[(3S)-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 126484039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).