3-fluoro-4-[1-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid

C20H11F4N3O2 — CID 73294695

IUPAC3-fluoro-4-[1-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3c(F)ccc(F)c3F)c3cccnc23)c(F)c1
InChIInChI=1S/C20H11F4N3O2/c21-13-5-6-14(22)17(24)12(13)9-27-16-2-1-7-25-19(16)18(26-27)11-4-3-10(20(28)29)8-15(11)23/h1-8H,9H2,(H,28,29)
InChIKeyMBEXROPPFIYEST-UHFFFAOYSA-N
MW401.32 g/mol
LogP4.40
Rot. Bonds4

About 3-fluoro-4-[1-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid

3-fluoro-4-[1-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid (PubChem CID 73294695) has the molecular formula C20H11F4N3O2 and a molecular weight of 401.32 g/mol. Its IUPAC name is 3-fluoro-4-[1-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[1-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid
PubChem CID73294695
Molecular FormulaC20H11F4N3O2
Molecular Weight401.32 g/mol
Exact Mass401.08
IUPAC Name3-fluoro-4-[1-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3c(F)ccc(F)c3F)c3cccnc23)c(F)c1
InChIInChI=1S/C20H11F4N3O2/c21-13-5-6-14(22)17(24)12(13)9-27-16-2-1-7-25-19(16)18(26-27)11-4-3-10(20(28)29)8-15(11)23/h1-8H,9H2,(H,28,29)
InChIKeyMBEXROPPFIYEST-UHFFFAOYSA-N
XLogP4.40
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,5-dimethyl-1H-pyrazol-4-yl)quinoline-4-carboxylic acid
CID 3164943
2-(1-ethyl-1H-pyrazol-4-yl)quinoline-4-carboxylic acid
CID 6485380
2-(1,3-dimethyl-1H-pyrazol-4-yl)quinoline-4-carboxylic acid
CID 6485381
Pyrazolo(1,5-a)pyridine-3-carboxylic acid
CID 2795462
4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoic acid
CID 45487437
3-[(6-Chloro-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]benzoic acid
CID 60151013
6-[(2-Phenyl-6-vinylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151150
6-[[2-Phenyl-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
CID 60151152
6-[(6-Methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151153
Sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
CID 68279070
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 68279071
3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(pyrazolo[1,5-a]pyridine-2-carbonyl)amino]methyl]benzoic acid
CID 68287843

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 3-fluoro-4-[1-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid (CID 73294695) is 3-fluoro-4-[1-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[1-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[1-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid is O=C(O)c1ccc(-c2nn(Cc3c(F)ccc(F)c3F)c3cccnc23)c(F)c1.
What is the InChIKey of 3-fluoro-4-[1-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid?
The InChIKey is MBEXROPPFIYEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F4N3O2/c21-13-5-6-14(22)17(24)12(13)9-27-16-2-1-7-25-19(16)18(26-27)11-4-3-10(20(28)29)8-15(11)23/h1-8H,9H2,(H,28,29).
What are the key properties of 3-fluoro-4-[1-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid?
3-fluoro-4-[1-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid has a molecular weight of 401.32 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-[(2,3,6-trifluorophenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 73294695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).