3-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]benzonitrile

C21H19FN4O — CID 56884989

IUPAC3-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]benzonitrile
SMILESCOc1ccc(F)cc1CN1CCc2[nH]cnc2C1c1cccc(C#N)c1
InChIInChI=1S/C21H19FN4O/c1-27-19-6-5-17(22)10-16(19)12-26-8-7-18-20(25-13-24-18)21(26)15-4-2-3-14(9-15)11-23/h2-6,9-10,13,21H,7-8,12H2,1H3,(H,24,25)
InChIKeyUOQGHBAWHMZWTM-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.58
Rot. Bonds4

About 3-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]benzonitrile

3-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]benzonitrile (PubChem CID 56884989) has the molecular formula C21H19FN4O and a molecular weight of 362.41 g/mol. Its IUPAC name is 3-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]benzonitrile
PubChem CID56884989
Molecular FormulaC21H19FN4O
Molecular Weight362.41 g/mol
Exact Mass362.15
IUPAC Name3-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]benzonitrile
SMILESCOc1ccc(F)cc1CN1CCc2[nH]cnc2C1c1cccc(C#N)c1
InChIInChI=1S/C21H19FN4O/c1-27-19-6-5-17(22)10-16(19)12-26-8-7-18-20(25-13-24-18)21(26)15-4-2-3-14(9-15)11-23/h2-6,9-10,13,21H,7-8,12H2,1H3,(H,24,25)
InChIKeyUOQGHBAWHMZWTM-UHFFFAOYSA-N
XLogP3.58
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 3-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]benzonitrile (CID 56884989) is 3-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 3-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]benzonitrile is COc1ccc(F)cc1CN1CCc2[nH]cnc2C1c1cccc(C#N)c1.
What is the InChIKey of 3-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]benzonitrile?
The InChIKey is UOQGHBAWHMZWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O/c1-27-19-6-5-17(22)10-16(19)12-26-8-7-18-20(25-13-24-18)21(26)15-4-2-3-14(9-15)11-23/h2-6,9-10,13,21H,7-8,12H2,1H3,(H,24,25).
What are the key properties of 3-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]benzonitrile?
3-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]benzonitrile has a molecular weight of 362.41 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-fluoro-2-methoxyphenyl)methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 56884989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).