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

C22H11ClF4N2O3 — CID 155549055

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[3,2-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)c(F)c1
InChIInChI=1S/C22H11ClF4N2O3/c23-15-4-1-3-14(22(25,26)27)18(15)20(30)29-10-13(19-17(29)5-2-8-28-19)12-7-6-11(21(31)32)9-16(12)24/h1-10H,(H,31,32)
InChIKeyYBCWSDRHOXWFLU-UHFFFAOYSA-N
MW462.79 g/mol
LogP5.90
Rot. Bonds3

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

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[3,2-b]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 155549055) has the molecular formula C22H11ClF4N2O3 and a molecular weight of 462.79 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[3,2-b]pyridin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[3,2-b]pyridin-3-yl]-3-fluorobenzoic acid
PubChem CID155549055
Molecular FormulaC22H11ClF4N2O3
Molecular Weight462.79 g/mol
Exact Mass462.04
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[3,2-b]pyridin-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)c(F)c1
InChIInChI=1S/C22H11ClF4N2O3/c23-15-4-1-3-14(22(25,26)27)18(15)20(30)29-10-13(19-17(29)5-2-8-28-19)12-7-6-11(21(31)32)9-16(12)24/h1-10H,(H,31,32)
InChIKeyYBCWSDRHOXWFLU-UHFFFAOYSA-N
XLogP5.90
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.79
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[3,2-b]pyridin-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[3,2-b]pyridin-3-yl]-3-fluorobenzoic acid (CID 155549055) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[3,2-b]pyridin-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[3,2-b]pyridin-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[3,2-b]pyridin-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)c(F)c1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[3,2-b]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is YBCWSDRHOXWFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11ClF4N2O3/c23-15-4-1-3-14(22(25,26)27)18(15)20(30)29-10-13(19-17(29)5-2-8-28-19)12-7-6-11(21(31)32)9-16(12)24/h1-10H,(H,31,32).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[3,2-b]pyridin-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[3,2-b]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 462.79 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[3,2-b]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 155549055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).