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

C20H16ClF3N4O3 — CID 73294166

IUPAC1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)CC1
InChIInChI=1S/C20H16ClF3N4O3/c21-13-4-1-3-12(20(22,23)24)15(13)18(29)28-14-5-2-8-25-16(14)17(26-28)27-9-6-11(7-10-27)19(30)31/h1-5,8,11H,6-7,9-10H2,(H,30,31)
InChIKeyCDTBRAGUFMYFOW-UHFFFAOYSA-N
MW452.82 g/mol
LogP4.09
Rot. Bonds3

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

1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]piperidine-4-carboxylic acid (PubChem CID 73294166) has the molecular formula C20H16ClF3N4O3 and a molecular weight of 452.82 g/mol. Its IUPAC name is 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]piperidine-4-carboxylic acid
PubChem CID73294166
Molecular FormulaC20H16ClF3N4O3
Molecular Weight452.82 g/mol
Exact Mass452.09
IUPAC Name1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)CC1
InChIInChI=1S/C20H16ClF3N4O3/c21-13-4-1-3-12(20(22,23)24)15(13)18(29)28-14-5-2-8-25-16(14)17(26-28)27-9-6-11(7-10-27)19(30)31/h1-5,8,11H,6-7,9-10H2,(H,30,31)
InChIKeyCDTBRAGUFMYFOW-UHFFFAOYSA-N
XLogP4.09
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.82
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]piperidine-4-carboxylic acid (CID 73294166) is 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc23)CC1.
What is the InChIKey of 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]piperidine-4-carboxylic acid?
The InChIKey is CDTBRAGUFMYFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O3/c21-13-4-1-3-12(20(22,23)24)15(13)18(29)28-14-5-2-8-25-16(14)17(26-28)27-9-6-11(7-10-27)19(30)31/h1-5,8,11H,6-7,9-10H2,(H,30,31).
What are the key properties of 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]piperidine-4-carboxylic acid?
1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]piperidine-4-carboxylic acid has a molecular weight of 452.82 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-chloro-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 73294166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).