4-[1-[(2,5-difluorophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid

C21H12F4N2O2 — CID 118259251

IUPAC4-[1-[(2,5-difluorophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3cc(F)ccc3F)c3cccc(F)c23)c(F)c1
InChIInChI=1S/C21H12F4N2O2/c22-13-5-7-15(23)12(8-13)10-27-18-3-1-2-16(24)19(18)20(26-27)14-6-4-11(21(28)29)9-17(14)25/h1-9H,10H2,(H,28,29)
InChIKeyCTBCCZZTWFFPHN-UHFFFAOYSA-N
MW400.33 g/mol
LogP5.01
Rot. Bonds4

About 4-[1-[(2,5-difluorophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid

4-[1-[(2,5-difluorophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 118259251) has the molecular formula C21H12F4N2O2 and a molecular weight of 400.33 g/mol. Its IUPAC name is 4-[1-[(2,5-difluorophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[(2,5-difluorophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
PubChem CID118259251
Molecular FormulaC21H12F4N2O2
Molecular Weight400.33 g/mol
Exact Mass400.08
IUPAC Name4-[1-[(2,5-difluorophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(Cc3cc(F)ccc3F)c3cccc(F)c23)c(F)c1
InChIInChI=1S/C21H12F4N2O2/c22-13-5-7-15(23)12(8-13)10-27-18-3-1-2-16(24)19(18)20(26-27)14-6-4-11(21(28)29)9-17(14)25/h1-9H,10H2,(H,28,29)
InChIKeyCTBCCZZTWFFPHN-UHFFFAOYSA-N
XLogP5.01
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.33
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 615212
1-Benzyl-3-(4'-ethoxycarbonylphenyl)indazole
CID 10132921
4-{1-[2-Chloro-6-(Trifluoromethyl)benzoyl]-1h-Indazol-3-Yl}benzoic Acid
CID 68159303
4-{1-[2-Chloro-6-(Trifluoromethyl)benzoyl]-4-Fluoro-1h-Indazol-3-Yl}-3-Fluorobenzoic Acid
CID 88920218
4-[2-[4-[[(1-Propan-2-ylindazole-3-carbonyl)amino]methyl]piperidin-1-yl]ethyl]benzoic acid
CID 68490431
Xinidamine
CID 68675
Mfubinac
CID 58124744
Ethyl 4-[1-[(2-fluorophenyl)methyl]indazol-3-yl]benzoate
CID 23120782
Ethyl 4-(1-ethylindazol-3-yl)benzoate
CID 44451602
Ethyl 4-(1-methylindazol-3-yl)benzoate
CID 44451627
3-Chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 88920230
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-fluorobenzoic acid
CID 88920235

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2,5-difluorophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[(2,5-difluorophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid (CID 118259251) is 4-[1-[(2,5-difluorophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[(2,5-difluorophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[(2,5-difluorophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2nn(Cc3cc(F)ccc3F)c3cccc(F)c23)c(F)c1.
What is the InChIKey of 4-[1-[(2,5-difluorophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is CTBCCZZTWFFPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F4N2O2/c22-13-5-7-15(23)12(8-13)10-27-18-3-1-2-16(24)19(18)20(26-27)14-6-4-11(21(28)29)9-17(14)25/h1-9H,10H2,(H,28,29).
What are the key properties of 4-[1-[(2,5-difluorophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid?
4-[1-[(2,5-difluorophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 400.33 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2,5-difluorophenyl)methyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 118259251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).