5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid

C21H12ClFN8O2 — CID 59353306

IUPAC5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nnc3ncccc32)c1
InChIInChI=1S/C21H12ClFN8O2/c22-15-7-13(3-4-16(15)23)27-21-26-10-14(11-6-12(20(32)33)9-24-8-11)19(28-21)31-17-2-1-5-25-18(17)29-30-31/h1-10H,(H,32,33)(H,26,27,28)
InChIKeyJLLIKAZHVSKPFQ-UHFFFAOYSA-N
MW462.83 g/mol
LogP3.90
Rot. Bonds5

About 5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid

5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59353306) has the molecular formula C21H12ClFN8O2 and a molecular weight of 462.83 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59353306
Molecular FormulaC21H12ClFN8O2
Molecular Weight462.83 g/mol
Exact Mass462.08
IUPAC Name5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nnc3ncccc32)c1
InChIInChI=1S/C21H12ClFN8O2/c22-15-7-13(3-4-16(15)23)27-21-26-10-14(11-6-12(20(32)33)9-24-8-11)19(28-21)31-17-2-1-5-25-18(17)29-30-31/h1-10H,(H,32,33)(H,26,27,28)
InChIKeyJLLIKAZHVSKPFQ-UHFFFAOYSA-N
XLogP3.90
TPSA131.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.83
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59353306) is 5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nnc3ncccc32)c1.
What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is JLLIKAZHVSKPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClFN8O2/c22-15-7-13(3-4-16(15)23)27-21-26-10-14(11-6-12(20(32)33)9-24-8-11)19(28-21)31-17-2-1-5-25-18(17)29-30-31/h1-10H,(H,32,33)(H,26,27,28).
What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 462.83 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-4-fluoroanilino)-4-(triazolo[4,5-b]pyridin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59353306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).