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

C22H20FN7O — CID 164718818

IUPAC1-[[5-[2-[1-[(2-amino-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile
SMILESCC(Oc1cccnc1N)c1cc(F)ccc1-c1c(Cn2cnc(C#N)c2)cnn1C
InChIInChI=1S/C22H20FN7O/c1-14(31-20-4-3-7-26-22(20)25)19-8-16(23)5-6-18(19)21-15(10-28-29(21)2)11-30-12-17(9-24)27-13-30/h3-8,10,12-14H,11H2,1-2H3,(H2,25,26)
InChIKeyHMLCWCVXKHYXNS-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.46
Rot. Bonds6

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

1-[[5-[2-[1-[(2-amino-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile (PubChem CID 164718818) has the molecular formula C22H20FN7O and a molecular weight of 417.45 g/mol. Its IUPAC name is 1-[[5-[2-[1-[(2-amino-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[[5-[2-[1-[(2-amino-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile
PubChem CID164718818
Molecular FormulaC22H20FN7O
Molecular Weight417.45 g/mol
Exact Mass417.17
IUPAC Name1-[[5-[2-[1-[(2-amino-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile
SMILESCC(Oc1cccnc1N)c1cc(F)ccc1-c1c(Cn2cnc(C#N)c2)cnn1C
InChIInChI=1S/C22H20FN7O/c1-14(31-20-4-3-7-26-22(20)25)19-8-16(23)5-6-18(19)21-15(10-28-29(21)2)11-30-12-17(9-24)27-13-30/h3-8,10,12-14H,11H2,1-2H3,(H2,25,26)
InChIKeyHMLCWCVXKHYXNS-UHFFFAOYSA-N
XLogP3.46
TPSA107.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[2-[1-[(2-amino-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile?
The IUPAC name of 1-[[5-[2-[1-[(2-amino-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile (CID 164718818) is 1-[[5-[2-[1-[(2-amino-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile.
What is the SMILES notation for 1-[[5-[2-[1-[(2-amino-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile?
The canonical SMILES for 1-[[5-[2-[1-[(2-amino-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile is CC(Oc1cccnc1N)c1cc(F)ccc1-c1c(Cn2cnc(C#N)c2)cnn1C.
What is the InChIKey of 1-[[5-[2-[1-[(2-amino-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile?
The InChIKey is HMLCWCVXKHYXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O/c1-14(31-20-4-3-7-26-22(20)25)19-8-16(23)5-6-18(19)21-15(10-28-29(21)2)11-30-12-17(9-24)27-13-30/h3-8,10,12-14H,11H2,1-2H3,(H2,25,26).
What are the key properties of 1-[[5-[2-[1-[(2-amino-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile?
1-[[5-[2-[1-[(2-amino-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile has a molecular weight of 417.45 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[2-[1-[(2-amino-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]methyl]imidazole-4-carbonitrile is sourced from PubChem (CID 164718818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).