3-(6-fluoro-4-methoxy-3-pyridinyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile

C21H21FN6O — CID 171812588

IUPAC3-(6-fluoro-4-methoxy-3-pyridinyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
SMILESCOc1cc(F)ncc1-c1cccc(C#N)c1N1CCC(c2nncn2C)CC1
InChIInChI=1S/C21H21FN6O/c1-27-13-25-26-21(27)14-6-8-28(9-7-14)20-15(11-23)4-3-5-16(20)17-12-24-19(22)10-18(17)29-2/h3-5,10,12-14H,6-9H2,1-2H3
InChIKeyIYSHOQQCAXLPOU-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.28
Rot. Bonds4

About 3-(6-fluoro-4-methoxy-3-pyridinyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile

3-(6-fluoro-4-methoxy-3-pyridinyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile (PubChem CID 171812588) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is 3-(6-fluoro-4-methoxy-3-pyridinyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-(6-fluoro-4-methoxy-3-pyridinyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
PubChem CID171812588
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name3-(6-fluoro-4-methoxy-3-pyridinyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
SMILESCOc1cc(F)ncc1-c1cccc(C#N)c1N1CCC(c2nncn2C)CC1
InChIInChI=1S/C21H21FN6O/c1-27-13-25-26-21(27)14-6-8-28(9-7-14)20-15(11-23)4-3-5-16(20)17-12-24-19(22)10-18(17)29-2/h3-5,10,12-14H,6-9H2,1-2H3
InChIKeyIYSHOQQCAXLPOU-UHFFFAOYSA-N
XLogP3.28
TPSA79.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-4-methoxy-3-pyridinyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
The IUPAC name of 3-(6-fluoro-4-methoxy-3-pyridinyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile (CID 171812588) is 3-(6-fluoro-4-methoxy-3-pyridinyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-(6-fluoro-4-methoxy-3-pyridinyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-(6-fluoro-4-methoxy-3-pyridinyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile is COc1cc(F)ncc1-c1cccc(C#N)c1N1CCC(c2nncn2C)CC1.
What is the InChIKey of 3-(6-fluoro-4-methoxy-3-pyridinyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
The InChIKey is IYSHOQQCAXLPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O/c1-27-13-25-26-21(27)14-6-8-28(9-7-14)20-15(11-23)4-3-5-16(20)17-12-24-19(22)10-18(17)29-2/h3-5,10,12-14H,6-9H2,1-2H3.
What are the key properties of 3-(6-fluoro-4-methoxy-3-pyridinyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
3-(6-fluoro-4-methoxy-3-pyridinyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile has a molecular weight of 392.44 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-4-methoxy-3-pyridinyl)-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 171812588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).