[1-[(3,5-difluorophenyl)methyl]-6-(4-ethoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)imidazo[4,5-b]pyridin-2-yl]methanol

C22H18F2N6O2 — CID 138522236

IUPAC[1-[(3,5-difluorophenyl)methyl]-6-(4-ethoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)imidazo[4,5-b]pyridin-2-yl]methanol
SMILESCCOc1ncnn2ccc(-c3cnc4nc(CO)n(Cc5cc(F)cc(F)c5)c4c3)c12
InChIInChI=1S/C22H18F2N6O2/c1-2-32-22-20-17(3-4-30(20)27-12-26-22)14-7-18-21(25-9-14)28-19(11-31)29(18)10-13-5-15(23)8-16(24)6-13/h3-9,12,31H,2,10-11H2,1H3
InChIKeySVKRYKJYXCISLW-UHFFFAOYSA-N
MW436.42 g/mol
LogP3.36
Rot. Bonds6

About [1-[(3,5-difluorophenyl)methyl]-6-(4-ethoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)imidazo[4,5-b]pyridin-2-yl]methanol

[1-[(3,5-difluorophenyl)methyl]-6-(4-ethoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)imidazo[4,5-b]pyridin-2-yl]methanol (PubChem CID 138522236) has the molecular formula C22H18F2N6O2 and a molecular weight of 436.42 g/mol. Its IUPAC name is [1-[(3,5-difluorophenyl)methyl]-6-(4-ethoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)imidazo[4,5-b]pyridin-2-yl]methanol.

Molecular Properties

Compound Name[1-[(3,5-difluorophenyl)methyl]-6-(4-ethoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)imidazo[4,5-b]pyridin-2-yl]methanol
PubChem CID138522236
Molecular FormulaC22H18F2N6O2
Molecular Weight436.42 g/mol
Exact Mass436.15
IUPAC Name[1-[(3,5-difluorophenyl)methyl]-6-(4-ethoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)imidazo[4,5-b]pyridin-2-yl]methanol
SMILESCCOc1ncnn2ccc(-c3cnc4nc(CO)n(Cc5cc(F)cc(F)c5)c4c3)c12
InChIInChI=1S/C22H18F2N6O2/c1-2-32-22-20-17(3-4-30(20)27-12-26-22)14-7-18-21(25-9-14)28-19(11-31)29(18)10-13-5-15(23)8-16(24)6-13/h3-9,12,31H,2,10-11H2,1H3
InChIKeySVKRYKJYXCISLW-UHFFFAOYSA-N
XLogP3.36
TPSA90.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-difluorophenyl)methyl]-6-(4-ethoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)imidazo[4,5-b]pyridin-2-yl]methanol?
The IUPAC name of [1-[(3,5-difluorophenyl)methyl]-6-(4-ethoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)imidazo[4,5-b]pyridin-2-yl]methanol (CID 138522236) is [1-[(3,5-difluorophenyl)methyl]-6-(4-ethoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)imidazo[4,5-b]pyridin-2-yl]methanol.
What is the SMILES notation for [1-[(3,5-difluorophenyl)methyl]-6-(4-ethoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)imidazo[4,5-b]pyridin-2-yl]methanol?
The canonical SMILES for [1-[(3,5-difluorophenyl)methyl]-6-(4-ethoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)imidazo[4,5-b]pyridin-2-yl]methanol is CCOc1ncnn2ccc(-c3cnc4nc(CO)n(Cc5cc(F)cc(F)c5)c4c3)c12.
What is the InChIKey of [1-[(3,5-difluorophenyl)methyl]-6-(4-ethoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)imidazo[4,5-b]pyridin-2-yl]methanol?
The InChIKey is SVKRYKJYXCISLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6O2/c1-2-32-22-20-17(3-4-30(20)27-12-26-22)14-7-18-21(25-9-14)28-19(11-31)29(18)10-13-5-15(23)8-16(24)6-13/h3-9,12,31H,2,10-11H2,1H3.
What are the key properties of [1-[(3,5-difluorophenyl)methyl]-6-(4-ethoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)imidazo[4,5-b]pyridin-2-yl]methanol?
[1-[(3,5-difluorophenyl)methyl]-6-(4-ethoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)imidazo[4,5-b]pyridin-2-yl]methanol has a molecular weight of 436.42 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-difluorophenyl)methyl]-6-(4-ethoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)imidazo[4,5-b]pyridin-2-yl]methanol is sourced from PubChem (CID 138522236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).