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

C22H11ClF4N2O3 — CID 155556931

IUPAC4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc32)c(F)c1
InChIInChI=1S/C22H11ClF4N2O3/c23-15-5-1-4-14(22(25,26)27)18(15)19(30)13-10-29(20-12(13)3-2-8-28-20)17-7-6-11(21(31)32)9-16(17)24/h1-10H,(H,31,32)
InChIKeyKJGVOZUUQNUFEO-UHFFFAOYSA-N
MW462.79 g/mol
LogP5.77
Rot. Bonds4

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

4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid (PubChem CID 155556931) has the molecular formula C22H11ClF4N2O3 and a molecular weight of 462.79 g/mol. Its IUPAC name is 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid
PubChem CID155556931
Molecular FormulaC22H11ClF4N2O3
Molecular Weight462.79 g/mol
Exact Mass462.04
IUPAC Name4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc32)c(F)c1
InChIInChI=1S/C22H11ClF4N2O3/c23-15-5-1-4-14(22(25,26)27)18(15)19(30)13-10-29(20-12(13)3-2-8-28-20)17-7-6-11(21(31)32)9-16(17)24/h1-10H,(H,31,32)
InChIKeyKJGVOZUUQNUFEO-UHFFFAOYSA-N
XLogP5.77
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.79
LogP ≤ 55.77
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-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]benzoic acid
CID 150802389
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid (CID 155556931) is 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc32)c(F)c1.
What is the InChIKey of 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid?
The InChIKey is KJGVOZUUQNUFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11ClF4N2O3/c23-15-5-1-4-14(22(25,26)27)18(15)19(30)13-10-29(20-12(13)3-2-8-28-20)17-7-6-11(21(31)32)9-16(17)24/h1-10H,(H,31,32).
What are the key properties of 4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid?
4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]-3-fluorobenzoic acid has a molecular weight of 462.79 g/mol, XLogP of 5.77, 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]-3-fluorobenzoic acid is sourced from PubChem (CID 155556931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).