4-[5-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid

C22H10Cl2F4N2O3 — CID 90041431

IUPAC4-[5-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cnc(Cl)cc23)c(F)c1
InChIInChI=1S/C22H10Cl2F4N2O3/c23-15-3-1-2-14(22(26,27)28)19(15)20(31)30-9-13(12-7-18(24)29-8-17(12)30)11-5-4-10(21(32)33)6-16(11)25/h1-9H,(H,32,33)
InChIKeyKUZOIYKENGWPNF-UHFFFAOYSA-N
MW497.23 g/mol
LogP6.55
Rot. Bonds3

About 4-[5-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid

4-[5-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 90041431) has the molecular formula C22H10Cl2F4N2O3 and a molecular weight of 497.23 g/mol. Its IUPAC name is 4-[5-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[5-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid
PubChem CID90041431
Molecular FormulaC22H10Cl2F4N2O3
Molecular Weight497.23 g/mol
Exact Mass496.00
IUPAC Name4-[5-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cnc(Cl)cc23)c(F)c1
InChIInChI=1S/C22H10Cl2F4N2O3/c23-15-3-1-2-14(22(26,27)28)19(15)20(31)30-9-13(12-7-18(24)29-8-17(12)30)11-5-4-10(21(32)33)6-16(11)25/h1-9H,(H,32,33)
InChIKeyKUZOIYKENGWPNF-UHFFFAOYSA-N
XLogP6.55
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.23
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[5-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[5-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid (CID 90041431) is 4-[5-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[5-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[5-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2cn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cnc(Cl)cc23)c(F)c1.
What is the InChIKey of 4-[5-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is KUZOIYKENGWPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10Cl2F4N2O3/c23-15-3-1-2-14(22(26,27)28)19(15)20(31)30-9-13(12-7-18(24)29-8-17(12)30)11-5-4-10(21(32)33)6-16(11)25/h1-9H,(H,32,33).
What are the key properties of 4-[5-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid?
4-[5-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 497.23 g/mol, XLogP of 6.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 90041431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).