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

C22H13F4N5O — CID 135355647

IUPAC2-fluoro-6-[4-[1-methyl-6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCn1cc(-c2cnn(-c3cccc(F)c3C#N)c2)c(-c2ccc(C(F)(F)F)nc2)cc1=O
InChIInChI=1S/C22H13F4N5O/c1-30-12-17(14-10-29-31(11-14)19-4-2-3-18(23)16(19)8-27)15(7-21(30)32)13-5-6-20(28-9-13)22(24,25)26/h2-7,9-12H,1H3
InChIKeyUHGOIJAVNHHCNN-UHFFFAOYSA-N
MW439.37 g/mol
LogP4.33
Rot. Bonds3

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

2-fluoro-6-[4-[1-methyl-6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355647) has the molecular formula C22H13F4N5O and a molecular weight of 439.37 g/mol. Its IUPAC name is 2-fluoro-6-[4-[1-methyl-6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-[1-methyl-6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355647
Molecular FormulaC22H13F4N5O
Molecular Weight439.37 g/mol
Exact Mass439.11
IUPAC Name2-fluoro-6-[4-[1-methyl-6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCn1cc(-c2cnn(-c3cccc(F)c3C#N)c2)c(-c2ccc(C(F)(F)F)nc2)cc1=O
InChIInChI=1S/C22H13F4N5O/c1-30-12-17(14-10-29-31(11-14)19-4-2-3-18(23)16(19)8-27)15(7-21(30)32)13-5-6-20(28-9-13)22(24,25)26/h2-7,9-12H,1H3
InChIKeyUHGOIJAVNHHCNN-UHFFFAOYSA-N
XLogP4.33
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.37
LogP ≤ 54.33
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-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-[1-methyl-6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355647) is 2-fluoro-6-[4-[1-methyl-6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-[1-methyl-6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-[1-methyl-6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile is Cn1cc(-c2cnn(-c3cccc(F)c3C#N)c2)c(-c2ccc(C(F)(F)F)nc2)cc1=O.
What is the InChIKey of 2-fluoro-6-[4-[1-methyl-6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is UHGOIJAVNHHCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F4N5O/c1-30-12-17(14-10-29-31(11-14)19-4-2-3-18(23)16(19)8-27)15(7-21(30)32)13-5-6-20(28-9-13)22(24,25)26/h2-7,9-12H,1H3.
What are the key properties of 2-fluoro-6-[4-[1-methyl-6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-fluoro-6-[4-[1-methyl-6-oxo-4-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 439.37 g/mol, XLogP of 4.33, 3 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-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).