4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid

C25H14ClF4N3O4 — CID 73295077

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(N4CCC4=O)ccc23)c(F)c1
InChIInChI=1S/C25H14ClF4N3O4/c26-17-3-1-2-16(25(28,29)30)21(17)23(35)33-19-11-13(32-9-8-20(32)34)5-7-15(19)22(31-33)14-6-4-12(24(36)37)10-18(14)27/h1-7,10-11H,8-9H2,(H,36,37)
InChIKeyBVGRJQDXWMSWJI-UHFFFAOYSA-N
MW531.85 g/mol
LogP5.64
Rot. Bonds4

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid (PubChem CID 73295077) has the molecular formula C25H14ClF4N3O4 and a molecular weight of 531.85 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid
PubChem CID73295077
Molecular FormulaC25H14ClF4N3O4
Molecular Weight531.85 g/mol
Exact Mass531.06
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(N4CCC4=O)ccc23)c(F)c1
InChIInChI=1S/C25H14ClF4N3O4/c26-17-3-1-2-16(25(28,29)30)21(17)23(35)33-19-11-13(32-9-8-20(32)34)5-7-15(19)22(31-33)14-6-4-12(24(36)37)10-18(14)27/h1-7,10-11H,8-9H2,(H,36,37)
InChIKeyBVGRJQDXWMSWJI-UHFFFAOYSA-N
XLogP5.64
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.85
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid (CID 73295077) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(N4CCC4=O)ccc23)c(F)c1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is BVGRJQDXWMSWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14ClF4N3O4/c26-17-3-1-2-16(25(28,29)30)21(17)23(35)33-19-11-13(32-9-8-20(32)34)5-7-15(19)22(31-33)14-6-4-12(24(36)37)10-18(14)27/h1-7,10-11H,8-9H2,(H,36,37).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 531.85 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxoazetidin-1-yl)indazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73295077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).