1-[[3-[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazin-2-yl]methyl]imidazole-4-carbonitrile

C22H17BrFN7O — CID 175401159

IUPAC1-[[3-[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazin-2-yl]methyl]imidazole-4-carbonitrile
SMILESCC(Oc1cc(Br)cnc1N)c1cc(F)ccc1-c1nccnc1Cn1cnc(C#N)c1
InChIInChI=1S/C22H17BrFN7O/c1-13(32-20-6-14(23)9-29-22(20)26)18-7-15(24)2-3-17(18)21-19(27-4-5-28-21)11-31-10-16(8-25)30-12-31/h2-7,9-10,12-13H,11H2,1H3,(H2,26,29)
InChIKeyFXYHTBNNDDMWJA-UHFFFAOYSA-N
MW494.33 g/mol
LogP4.28
Rot. Bonds6

About 1-[[3-[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazin-2-yl]methyl]imidazole-4-carbonitrile

1-[[3-[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazin-2-yl]methyl]imidazole-4-carbonitrile (PubChem CID 175401159) has the molecular formula C22H17BrFN7O and a molecular weight of 494.33 g/mol. Its IUPAC name is 1-[[3-[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazin-2-yl]methyl]imidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[[3-[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazin-2-yl]methyl]imidazole-4-carbonitrile
PubChem CID175401159
Molecular FormulaC22H17BrFN7O
Molecular Weight494.33 g/mol
Exact Mass493.07
IUPAC Name1-[[3-[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazin-2-yl]methyl]imidazole-4-carbonitrile
SMILESCC(Oc1cc(Br)cnc1N)c1cc(F)ccc1-c1nccnc1Cn1cnc(C#N)c1
InChIInChI=1S/C22H17BrFN7O/c1-13(32-20-6-14(23)9-29-22(20)26)18-7-15(24)2-3-17(18)21-19(27-4-5-28-21)11-31-10-16(8-25)30-12-31/h2-7,9-10,12-13H,11H2,1H3,(H2,26,29)
InChIKeyFXYHTBNNDDMWJA-UHFFFAOYSA-N
XLogP4.28
TPSA115.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.33
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazin-2-yl]methyl]imidazole-4-carbonitrile?
The IUPAC name of 1-[[3-[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazin-2-yl]methyl]imidazole-4-carbonitrile (CID 175401159) is 1-[[3-[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazin-2-yl]methyl]imidazole-4-carbonitrile.
What is the SMILES notation for 1-[[3-[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazin-2-yl]methyl]imidazole-4-carbonitrile?
The canonical SMILES for 1-[[3-[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazin-2-yl]methyl]imidazole-4-carbonitrile is CC(Oc1cc(Br)cnc1N)c1cc(F)ccc1-c1nccnc1Cn1cnc(C#N)c1.
What is the InChIKey of 1-[[3-[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazin-2-yl]methyl]imidazole-4-carbonitrile?
The InChIKey is FXYHTBNNDDMWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFN7O/c1-13(32-20-6-14(23)9-29-22(20)26)18-7-15(24)2-3-17(18)21-19(27-4-5-28-21)11-31-10-16(8-25)30-12-31/h2-7,9-10,12-13H,11H2,1H3,(H2,26,29).
What are the key properties of 1-[[3-[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazin-2-yl]methyl]imidazole-4-carbonitrile?
1-[[3-[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazin-2-yl]methyl]imidazole-4-carbonitrile has a molecular weight of 494.33 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-[1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]pyrazin-2-yl]methyl]imidazole-4-carbonitrile is sourced from PubChem (CID 175401159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).