1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]pyrrolidine-3-carboxylic acid

C20H14ClF4N3O3 — CID 73293787

IUPAC1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)C1
InChIInChI=1S/C20H14ClF4N3O3/c21-12-4-1-3-11(20(23,24)25)15(12)18(29)28-14-6-2-5-13(22)16(14)17(26-28)27-8-7-10(9-27)19(30)31/h1-6,10H,7-9H2,(H,30,31)
InChIKeyIRIVFWGAKIUHGT-UHFFFAOYSA-N
MW455.80 g/mol
LogP4.45
Rot. Bonds3

About 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]pyrrolidine-3-carboxylic acid

1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]pyrrolidine-3-carboxylic acid (PubChem CID 73293787) has the molecular formula C20H14ClF4N3O3 and a molecular weight of 455.80 g/mol. Its IUPAC name is 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]pyrrolidine-3-carboxylic acid
PubChem CID73293787
Molecular FormulaC20H14ClF4N3O3
Molecular Weight455.80 g/mol
Exact Mass455.07
IUPAC Name1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)C1
InChIInChI=1S/C20H14ClF4N3O3/c21-12-4-1-3-11(20(23,24)25)15(12)18(29)28-14-6-2-5-13(22)16(14)17(26-28)27-8-7-10(9-27)19(30)31/h1-6,10H,7-9H2,(H,30,31)
InChIKeyIRIVFWGAKIUHGT-UHFFFAOYSA-N
XLogP4.45
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.80
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]pyrrolidine-3-carboxylic acid (CID 73293787) is 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)C1.
What is the InChIKey of 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is IRIVFWGAKIUHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF4N3O3/c21-12-4-1-3-11(20(23,24)25)15(12)18(29)28-14-6-2-5-13(22)16(14)17(26-28)27-8-7-10(9-27)19(30)31/h1-6,10H,7-9H2,(H,30,31).
What are the key properties of 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]pyrrolidine-3-carboxylic acid?
1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 455.80 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 73293787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).