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

C21H9Cl2F4N3O3 — CID 88920186

IUPAC2-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)cc1Cl
InChIInChI=1S/C21H9Cl2F4N3O3/c22-12-4-1-3-11(21(25,26)27)16(12)19(31)30-15-5-2-6-28-18(15)17(29-30)10-7-13(23)9(20(32)33)8-14(10)24/h1-8H,(H,32,33)
InChIKeyNBOMNRQMPHHFHD-UHFFFAOYSA-N
MW498.22 g/mol
LogP5.95
Rot. Bonds3

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

2-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-5-fluorobenzoic acid (PubChem CID 88920186) has the molecular formula C21H9Cl2F4N3O3 and a molecular weight of 498.22 g/mol. Its IUPAC name is 2-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-5-fluorobenzoic acid
PubChem CID88920186
Molecular FormulaC21H9Cl2F4N3O3
Molecular Weight498.22 g/mol
Exact Mass497.00
IUPAC Name2-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)cc1Cl
InChIInChI=1S/C21H9Cl2F4N3O3/c22-12-4-1-3-11(21(25,26)27)16(12)19(31)30-15-5-2-6-28-18(15)17(29-30)10-7-13(23)9(20(32)33)8-14(10)24/h1-8H,(H,32,33)
InChIKeyNBOMNRQMPHHFHD-UHFFFAOYSA-N
XLogP5.95
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.22
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-5-fluorobenzoic acid?
The IUPAC name of 2-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-5-fluorobenzoic acid (CID 88920186) is 2-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-5-fluorobenzoic acid?
The canonical SMILES for 2-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-5-fluorobenzoic acid is O=C(O)c1cc(F)c(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)cc1Cl.
What is the InChIKey of 2-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-5-fluorobenzoic acid?
The InChIKey is NBOMNRQMPHHFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9Cl2F4N3O3/c22-12-4-1-3-11(21(25,26)27)16(12)19(31)30-15-5-2-6-28-18(15)17(29-30)10-7-13(23)9(20(32)33)8-14(10)24/h1-8H,(H,32,33).
What are the key properties of 2-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-5-fluorobenzoic acid?
2-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-5-fluorobenzoic acid has a molecular weight of 498.22 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-5-fluorobenzoic acid is sourced from PubChem (CID 88920186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).