4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid

C22H12ClF3N2O3 — CID 150802389

IUPAC4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc32)cc1
InChIInChI=1S/C22H12ClF3N2O3/c23-17-5-1-4-16(22(24,25)26)18(17)19(29)15-11-28(20-14(15)3-2-10-27-20)13-8-6-12(7-9-13)21(30)31/h1-11H,(H,30,31)
InChIKeyKGDJNQMCLBKCTL-UHFFFAOYSA-N
MW444.80 g/mol
LogP5.63
Rot. Bonds4

About 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid

4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid (PubChem CID 150802389) has the molecular formula C22H12ClF3N2O3 and a molecular weight of 444.80 g/mol. Its IUPAC name is 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid
PubChem CID150802389
Molecular FormulaC22H12ClF3N2O3
Molecular Weight444.80 g/mol
Exact Mass444.05
IUPAC Name4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc32)cc1
InChIInChI=1S/C22H12ClF3N2O3/c23-17-5-1-4-16(22(24,25)26)18(17)19(29)15-11-28(20-14(15)3-2-10-27-20)13-8-6-12(7-9-13)21(30)31/h1-11H,(H,30,31)
InChIKeyKGDJNQMCLBKCTL-UHFFFAOYSA-N
XLogP5.63
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.80
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Aminoimidazo[1,2-a]pyridine deriv. 2l
CID 5330611
4-[3-[2-Chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]-3-fluorobenzoic acid
CID 117964962
4-[3-[2-Chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid
CID 117964978
4-[3-(2,6-Dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid
CID 118142030
4-[3-[2-Chloro-6-(trifluoromethyl)benzoyl]-7-fluoroindol-1-yl]benzoic acid
CID 121470706
US9861612, Comparator 1
CID 121470709
4-[3-(2-Chloro-6-methylbenzoyl)-7-fluoroindol-1-yl]benzoic acid
CID 121480641
4-[6-[2-Chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyrimidin-8-yl]benzoic acid
CID 122184171
4-[3-(2-Chloro-6-methylbenzoyl)-4-fluoroindol-1-yl]-3-fluorobenzoic acid
CID 155519864
4-[3-(2,6-Dichlorobenzoyl)pyrrolo[2,3-b]pyridin-1-yl]benzoic acid
CID 155535342
4-[3-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-1-yl]benzoic acid
CID 155554052
4-[3-[2-Chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid
CID 155556931

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid?
The IUPAC name of 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid (CID 150802389) is 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid?
The canonical SMILES for 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc32)cc1.
What is the InChIKey of 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid?
The InChIKey is KGDJNQMCLBKCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF3N2O3/c23-17-5-1-4-16(22(24,25)26)18(17)19(29)15-11-28(20-14(15)3-2-10-27-20)13-8-6-12(7-9-13)21(30)31/h1-11H,(H,30,31).
What are the key properties of 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid?
4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid has a molecular weight of 444.80 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid is sourced from PubChem (CID 150802389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).