2-fluoro-3-methyl-5-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]cyclohexa-2,4-dien-1-one

C20H13F4N3O — CID 71598978

IUPAC2-fluoro-3-methyl-5-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]cyclohexa-2,4-dien-1-one
SMILESCC1=C(F)C(=O)CC(c2cc(C(F)(F)F)c3c(-c4ccccc4)[nH]nc3n2)=C1
InChIInChI=1S/C20H13F4N3O/c1-10-7-12(8-15(28)17(10)21)14-9-13(20(22,23)24)16-18(26-27-19(16)25-14)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,25,26,27)
InChIKeyQLZVAZVSXRGNJX-UHFFFAOYSA-N
MW387.34 g/mol
LogP5.24
Rot. Bonds2

About 2-fluoro-3-methyl-5-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]cyclohexa-2,4-dien-1-one

2-fluoro-3-methyl-5-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]cyclohexa-2,4-dien-1-one (PubChem CID 71598978) has the molecular formula C20H13F4N3O and a molecular weight of 387.34 g/mol. Its IUPAC name is 2-fluoro-3-methyl-5-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-fluoro-3-methyl-5-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]cyclohexa-2,4-dien-1-one
PubChem CID71598978
Molecular FormulaC20H13F4N3O
Molecular Weight387.34 g/mol
Exact Mass387.10
IUPAC Name2-fluoro-3-methyl-5-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]cyclohexa-2,4-dien-1-one
SMILESCC1=C(F)C(=O)CC(c2cc(C(F)(F)F)c3c(-c4ccccc4)[nH]nc3n2)=C1
InChIInChI=1S/C20H13F4N3O/c1-10-7-12(8-15(28)17(10)21)14-9-13(20(22,23)24)16-18(26-27-19(16)25-14)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,25,26,27)
InChIKeyQLZVAZVSXRGNJX-UHFFFAOYSA-N
XLogP5.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.34
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze 2-fluoro-3-methyl-5-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]cyclohexa-2,4-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-5-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]cyclohexa-2,4-dien-1-one?
The IUPAC name of 2-fluoro-3-methyl-5-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]cyclohexa-2,4-dien-1-one (CID 71598978) is 2-fluoro-3-methyl-5-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-fluoro-3-methyl-5-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-fluoro-3-methyl-5-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]cyclohexa-2,4-dien-1-one is CC1=C(F)C(=O)CC(c2cc(C(F)(F)F)c3c(-c4ccccc4)[nH]nc3n2)=C1.
What is the InChIKey of 2-fluoro-3-methyl-5-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]cyclohexa-2,4-dien-1-one?
The InChIKey is QLZVAZVSXRGNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N3O/c1-10-7-12(8-15(28)17(10)21)14-9-13(20(22,23)24)16-18(26-27-19(16)25-14)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,25,26,27).
What are the key properties of 2-fluoro-3-methyl-5-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]cyclohexa-2,4-dien-1-one?
2-fluoro-3-methyl-5-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]cyclohexa-2,4-dien-1-one has a molecular weight of 387.34 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-5-[3-phenyl-4-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-6-yl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 71598978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).