3-fluoro-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-6-(2-oxoimidazolidin-1-yl)indazol-3-yl]benzoic acid

C26H18F4N4O4 — CID 144572448

IUPAC3-fluoro-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-6-(2-oxoimidazolidin-1-yl)indazol-3-yl]benzoic acid
SMILESCc1cccc(C(F)(F)F)c1C(=O)n1nc(-c2ccc(C(=O)O)cc2F)c2ccc(N3CCNC3=O)cc21
InChIInChI=1S/C26H18F4N4O4/c1-13-3-2-4-18(26(28,29)30)21(13)23(35)34-20-12-15(33-10-9-31-25(33)38)6-8-17(20)22(32-34)16-7-5-14(24(36)37)11-19(16)27/h2-8,11-12H,9-10H2,1H3,(H,31,38)(H,36,37)
InChIKeyHTPWALAKQMBKKO-UHFFFAOYSA-N
MW526.45 g/mol
LogP5.09
Rot. Bonds4

About 3-fluoro-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-6-(2-oxoimidazolidin-1-yl)indazol-3-yl]benzoic acid

3-fluoro-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-6-(2-oxoimidazolidin-1-yl)indazol-3-yl]benzoic acid (PubChem CID 144572448) has the molecular formula C26H18F4N4O4 and a molecular weight of 526.45 g/mol. Its IUPAC name is 3-fluoro-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-6-(2-oxoimidazolidin-1-yl)indazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-6-(2-oxoimidazolidin-1-yl)indazol-3-yl]benzoic acid
PubChem CID144572448
Molecular FormulaC26H18F4N4O4
Molecular Weight526.45 g/mol
Exact Mass526.13
IUPAC Name3-fluoro-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-6-(2-oxoimidazolidin-1-yl)indazol-3-yl]benzoic acid
SMILESCc1cccc(C(F)(F)F)c1C(=O)n1nc(-c2ccc(C(=O)O)cc2F)c2ccc(N3CCNC3=O)cc21
InChIInChI=1S/C26H18F4N4O4/c1-13-3-2-4-18(26(28,29)30)21(13)23(35)34-20-12-15(33-10-9-31-25(33)38)6-8-17(20)22(32-34)16-7-5-14(24(36)37)11-19(16)27/h2-8,11-12H,9-10H2,1H3,(H,31,38)(H,36,37)
InChIKeyHTPWALAKQMBKKO-UHFFFAOYSA-N
XLogP5.09
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.45
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-iodo-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid
CID 148605963
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid
CID 73295591
4-[6-(carboxymethylamino)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid
CID 118288251
3-fluoro-4-[1-[2-fluoro-6-(trifluoromethyl)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]benzoic acid
CID 122454747
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-3-fluorobenzoic acid
CID 88920218
[1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazol-6-yl]boronic acid;ethane
CID 144574876
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxo-3H-1,3,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate
CID 90039090
4-[1-[7-chloro-2-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid
CID 123924010
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-d]pyrimidin-3-yl]-3-fluorobenzoic acid
CID 155538306
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid
CID 90466144
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1,3-oxazol-2-yl)indazol-3-yl]-3-fluorobenzoate
CID 90038542
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate
CID 90038962

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-6-(2-oxoimidazolidin-1-yl)indazol-3-yl]benzoic acid?
The IUPAC name of 3-fluoro-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-6-(2-oxoimidazolidin-1-yl)indazol-3-yl]benzoic acid (CID 144572448) is 3-fluoro-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-6-(2-oxoimidazolidin-1-yl)indazol-3-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-6-(2-oxoimidazolidin-1-yl)indazol-3-yl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-6-(2-oxoimidazolidin-1-yl)indazol-3-yl]benzoic acid is Cc1cccc(C(F)(F)F)c1C(=O)n1nc(-c2ccc(C(=O)O)cc2F)c2ccc(N3CCNC3=O)cc21.
What is the InChIKey of 3-fluoro-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-6-(2-oxoimidazolidin-1-yl)indazol-3-yl]benzoic acid?
The InChIKey is HTPWALAKQMBKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4N4O4/c1-13-3-2-4-18(26(28,29)30)21(13)23(35)34-20-12-15(33-10-9-31-25(33)38)6-8-17(20)22(32-34)16-7-5-14(24(36)37)11-19(16)27/h2-8,11-12H,9-10H2,1H3,(H,31,38)(H,36,37).
What are the key properties of 3-fluoro-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-6-(2-oxoimidazolidin-1-yl)indazol-3-yl]benzoic acid?
3-fluoro-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-6-(2-oxoimidazolidin-1-yl)indazol-3-yl]benzoic acid has a molecular weight of 526.45 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-6-(2-oxoimidazolidin-1-yl)indazol-3-yl]benzoic acid is sourced from PubChem (CID 144572448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).