3-[[7-bromo-5-(difluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoic acid

C16H10BrF3N2O3 — CID 171842291

IUPAC3-[[7-bromo-5-(difluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(Cn2ncc3cc(OC(F)F)cc(Br)c32)c1F
InChIInChI=1S/C16H10BrF3N2O3/c17-12-5-10(25-16(19)20)4-9-6-21-22(14(9)12)7-8-2-1-3-11(13(8)18)15(23)24/h1-6,16H,7H2,(H,23,24)
InChIKeyDEULLZLWPIXNDG-UHFFFAOYSA-N
MW415.17 g/mol
LogP4.29
Rot. Bonds5

About 3-[[7-bromo-5-(difluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoic acid

3-[[7-bromo-5-(difluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoic acid (PubChem CID 171842291) has the molecular formula C16H10BrF3N2O3 and a molecular weight of 415.17 g/mol. Its IUPAC name is 3-[[7-bromo-5-(difluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[7-bromo-5-(difluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoic acid
PubChem CID171842291
Molecular FormulaC16H10BrF3N2O3
Molecular Weight415.17 g/mol
Exact Mass413.98
IUPAC Name3-[[7-bromo-5-(difluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(Cn2ncc3cc(OC(F)F)cc(Br)c32)c1F
InChIInChI=1S/C16H10BrF3N2O3/c17-12-5-10(25-16(19)20)4-9-6-21-22(14(9)12)7-8-2-1-3-11(13(8)18)15(23)24/h1-6,16H,7H2,(H,23,24)
InChIKeyDEULLZLWPIXNDG-UHFFFAOYSA-N
XLogP4.29
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.17
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[7-bromo-5-(trifluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoate
CID 171842342
3-[[7-bromo-5-(trifluoromethoxy)indol-1-yl]methyl]-2-fluorobenzoic acid
CID 171842386
2-fluoro-3-[(5-methylpyrazol-1-yl)methyl]benzoic acid
CID 107119619
3-[[7-bromo-5-(trifluoromethyl)indazol-1-yl]methyl]-4-(trifluoromethyl)benzoic acid
CID 171842237
3-(2-bromoethyl)-2-fluorobenzoic acid
CID 174686593
2-[6-[2-[5-(difluoromethoxy)-1-[(4-phenylphenyl)methyl]indazol-7-yl]-2-oxoethyl]spiro[3.3]heptan-2-yl]acetic acid
CID 147235425
(4-bromo-1-propylpyrazol-5-yl)-[3-(difluoromethoxy)phenyl]methanone
CID 115804609
2-fluoro-3-(hydroxymethyl)benzoic acid
CID 2774489
methyl 3-[(7-bromo-5-chloroindol-1-yl)methyl]-2-fluorobenzoate
CID 171842270
1-[3-bromo-5-(difluoromethoxy)-2-fluorophenyl]ethanone
CID 131599898
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(difluoromethoxy)benzamide
CID 19296446
1-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid
CID 106264462

Frequently Asked Questions

What is the IUPAC name of 3-[[7-bromo-5-(difluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 3-[[7-bromo-5-(difluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoic acid (CID 171842291) is 3-[[7-bromo-5-(difluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[[7-bromo-5-(difluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[[7-bromo-5-(difluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoic acid is O=C(O)c1cccc(Cn2ncc3cc(OC(F)F)cc(Br)c32)c1F.
What is the InChIKey of 3-[[7-bromo-5-(difluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is DEULLZLWPIXNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3N2O3/c17-12-5-10(25-16(19)20)4-9-6-21-22(14(9)12)7-8-2-1-3-11(13(8)18)15(23)24/h1-6,16H,7H2,(H,23,24).
What are the key properties of 3-[[7-bromo-5-(difluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoic acid?
3-[[7-bromo-5-(difluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 415.17 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-bromo-5-(difluoromethoxy)indazol-1-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 171842291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).