4-[1-[7-chloro-2-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid

C26H16ClF4N3O4 — CID 123924010

IUPAC4-[1-[7-chloro-2-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)C3=C(C(F)(F)F)C=CCC=C3Cl)c3cc(N4CCC4=O)ccc23)c(F)c1
InChIInChI=1S/C26H16ClF4N3O4/c27-18-4-2-1-3-17(26(29,30)31)22(18)24(36)34-20-12-14(33-10-9-21(33)35)6-8-16(20)23(32-34)15-7-5-13(25(37)38)11-19(15)28/h1,3-8,11-12H,2,9-10H2,(H,37,38)
InChIKeyKQJXAUYPNDQBGG-UHFFFAOYSA-N
MW545.88 g/mol
LogP5.86
Rot. Bonds4

About 4-[1-[7-chloro-2-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid

4-[1-[7-chloro-2-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid (PubChem CID 123924010) has the molecular formula C26H16ClF4N3O4 and a molecular weight of 545.88 g/mol. Its IUPAC name is 4-[1-[7-chloro-2-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[7-chloro-2-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid
PubChem CID123924010
Molecular FormulaC26H16ClF4N3O4
Molecular Weight545.88 g/mol
Exact Mass545.08
IUPAC Name4-[1-[7-chloro-2-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)C3=C(C(F)(F)F)C=CCC=C3Cl)c3cc(N4CCC4=O)ccc23)c(F)c1
InChIInChI=1S/C26H16ClF4N3O4/c27-18-4-2-1-3-17(26(29,30)31)22(18)24(36)34-20-12-14(33-10-9-21(33)35)6-8-16(20)23(32-34)15-7-5-13(25(37)38)11-19(15)28/h1,3-8,11-12H,2,9-10H2,(H,37,38)
InChIKeyKQJXAUYPNDQBGG-UHFFFAOYSA-N
XLogP5.86
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.88
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-4-[1-[2-methyl-6-(trifluoromethyl)benzoyl]-6-(2-oxoimidazolidin-1-yl)indazol-3-yl]benzoic acid
CID 144572448
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]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid
CID 73295591
3-fluoro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]indazol-3-yl]benzoic acid
CID 73297169
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
4-[6-(2-amino-2-oxoethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 73296100
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]-5-(dimethylcarbamoyl)thieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid
CID 90466144
4-[1-[2-chloro-6-(2,2,2-trifluoroethoxy)benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 122454903
1-[4-(4-acetyl-6-chloro-3-pyridinyl)-3-fluorophenyl]pyrrolidin-2-one
CID 142612200
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1,3-oxazol-2-yl)indazol-3-yl]-3-fluorobenzoate
CID 90038542

Frequently Asked Questions

What is the IUPAC name of 4-[1-[7-chloro-2-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 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) is 4-[1-[7-chloro-2-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[7-chloro-2-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[7-chloro-2-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2nn(C(=O)C3=C(C(F)(F)F)C=CCC=C3Cl)c3cc(N4CCC4=O)ccc23)c(F)c1.
What is the InChIKey of 4-[1-[7-chloro-2-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is KQJXAUYPNDQBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClF4N3O4/c27-18-4-2-1-3-17(26(29,30)31)22(18)24(36)34-20-12-14(33-10-9-21(33)35)6-8-16(20)23(32-34)15-7-5-13(25(37)38)11-19(15)28/h1,3-8,11-12H,2,9-10H2,(H,37,38).
What are the key properties of 4-[1-[7-chloro-2-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid?
4-[1-[7-chloro-2-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 545.88 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[7-chloro-2-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbonyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 123924010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).