2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-propan-2-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile

C24H20FN5O — CID 135355322

IUPAC2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-propan-2-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCC(C)c1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(F)c3C#N)c2)cn1
InChIInChI=1S/C24H20FN5O/c1-15(2)22-8-7-16(11-27-22)18-9-24(31)29(3)14-20(18)17-12-28-30(13-17)23-6-4-5-21(25)19(23)10-26/h4-9,11-15H,1-3H3
InChIKeyFYKUZMCSLKOQCF-UHFFFAOYSA-N
MW413.46 g/mol
LogP4.43
Rot. Bonds4

About 2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-propan-2-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile

2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-propan-2-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355322) has the molecular formula C24H20FN5O and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-propan-2-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-propan-2-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355322
Molecular FormulaC24H20FN5O
Molecular Weight413.46 g/mol
Exact Mass413.17
IUPAC Name2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-propan-2-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCC(C)c1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(F)c3C#N)c2)cn1
InChIInChI=1S/C24H20FN5O/c1-15(2)22-8-7-16(11-27-22)18-9-24(31)29(3)14-20(18)17-12-28-30(13-17)23-6-4-5-21(25)19(23)10-26/h4-9,11-15H,1-3H3
InChIKeyFYKUZMCSLKOQCF-UHFFFAOYSA-N
XLogP4.43
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-propan-2-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-propan-2-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355322) is 2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-propan-2-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-propan-2-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-propan-2-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile is CC(C)c1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(F)c3C#N)c2)cn1.
What is the InChIKey of 2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-propan-2-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is FYKUZMCSLKOQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O/c1-15(2)22-8-7-16(11-27-22)18-9-24(31)29(3)14-20(18)17-12-28-30(13-17)23-6-4-5-21(25)19(23)10-26/h4-9,11-15H,1-3H3.
What are the key properties of 2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-propan-2-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-propan-2-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 413.46 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-[1-methyl-6-oxo-4-(6-propan-2-yl-3-pyridinyl)-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).