4-(4-fluoro-1H-indazol-5-yl)-3,5-dimethoxy-2,6-dimethyl-4H-pyridine-1-carbonitrile

C17H17FN4O2 — CID 175264475

IUPAC4-(4-fluoro-1H-indazol-5-yl)-3,5-dimethoxy-2,6-dimethyl-4H-pyridine-1-carbonitrile
SMILESCOC1=C(C)N(C#N)C(C)=C(OC)C1c1ccc2[nH]ncc2c1F
InChIInChI=1S/C17H17FN4O2/c1-9-16(23-3)14(17(24-4)10(2)22(9)8-19)11-5-6-13-12(15(11)18)7-20-21-13/h5-7,14H,1-4H3,(H,20,21)
InChIKeyABOGGAXOORFJTB-UHFFFAOYSA-N
MW328.35 g/mol
LogP3.34
Rot. Bonds3

About 4-(4-fluoro-1H-indazol-5-yl)-3,5-dimethoxy-2,6-dimethyl-4H-pyridine-1-carbonitrile

4-(4-fluoro-1H-indazol-5-yl)-3,5-dimethoxy-2,6-dimethyl-4H-pyridine-1-carbonitrile (PubChem CID 175264475) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is 4-(4-fluoro-1H-indazol-5-yl)-3,5-dimethoxy-2,6-dimethyl-4H-pyridine-1-carbonitrile.

Molecular Properties

Compound Name4-(4-fluoro-1H-indazol-5-yl)-3,5-dimethoxy-2,6-dimethyl-4H-pyridine-1-carbonitrile
PubChem CID175264475
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC Name4-(4-fluoro-1H-indazol-5-yl)-3,5-dimethoxy-2,6-dimethyl-4H-pyridine-1-carbonitrile
SMILESCOC1=C(C)N(C#N)C(C)=C(OC)C1c1ccc2[nH]ncc2c1F
InChIInChI=1S/C17H17FN4O2/c1-9-16(23-3)14(17(24-4)10(2)22(9)8-19)11-5-6-13-12(15(11)18)7-20-21-13/h5-7,14H,1-4H3,(H,20,21)
InChIKeyABOGGAXOORFJTB-UHFFFAOYSA-N
XLogP3.34
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-1H-indazol-5-yl)-3,5-dimethoxy-2,6-dimethyl-4H-pyridine-1-carbonitrile?
The IUPAC name of 4-(4-fluoro-1H-indazol-5-yl)-3,5-dimethoxy-2,6-dimethyl-4H-pyridine-1-carbonitrile (CID 175264475) is 4-(4-fluoro-1H-indazol-5-yl)-3,5-dimethoxy-2,6-dimethyl-4H-pyridine-1-carbonitrile.
What is the SMILES notation for 4-(4-fluoro-1H-indazol-5-yl)-3,5-dimethoxy-2,6-dimethyl-4H-pyridine-1-carbonitrile?
The canonical SMILES for 4-(4-fluoro-1H-indazol-5-yl)-3,5-dimethoxy-2,6-dimethyl-4H-pyridine-1-carbonitrile is COC1=C(C)N(C#N)C(C)=C(OC)C1c1ccc2[nH]ncc2c1F.
What is the InChIKey of 4-(4-fluoro-1H-indazol-5-yl)-3,5-dimethoxy-2,6-dimethyl-4H-pyridine-1-carbonitrile?
The InChIKey is ABOGGAXOORFJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2/c1-9-16(23-3)14(17(24-4)10(2)22(9)8-19)11-5-6-13-12(15(11)18)7-20-21-13/h5-7,14H,1-4H3,(H,20,21).
What are the key properties of 4-(4-fluoro-1H-indazol-5-yl)-3,5-dimethoxy-2,6-dimethyl-4H-pyridine-1-carbonitrile?
4-(4-fluoro-1H-indazol-5-yl)-3,5-dimethoxy-2,6-dimethyl-4H-pyridine-1-carbonitrile has a molecular weight of 328.35 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-1H-indazol-5-yl)-3,5-dimethoxy-2,6-dimethyl-4H-pyridine-1-carbonitrile is sourced from PubChem (CID 175264475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).