5-[2-(3-cyano-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid

C22H14F3N7O2 — CID 68646561

IUPAC5-[2-(3-cyano-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCc1cc(C#N)cc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)c1
InChIInChI=1S/C22H14F3N7O2/c1-12-4-13(8-26)6-16(5-12)29-21-28-11-17(14-7-15(20(33)34)10-27-9-14)19(30-21)32-3-2-18(31-32)22(23,24)25/h2-7,9-11H,1H3,(H,33,34)(H,28,29,30)
InChIKeyJRIRKEINLZUPBH-UHFFFAOYSA-N
MW465.40 g/mol
LogP4.36
Rot. Bonds5

About 5-[2-(3-cyano-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid

5-[2-(3-cyano-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 68646561) has the molecular formula C22H14F3N7O2 and a molecular weight of 465.40 g/mol. Its IUPAC name is 5-[2-(3-cyano-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-cyano-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID68646561
Molecular FormulaC22H14F3N7O2
Molecular Weight465.40 g/mol
Exact Mass465.12
IUPAC Name5-[2-(3-cyano-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCc1cc(C#N)cc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)c1
InChIInChI=1S/C22H14F3N7O2/c1-12-4-13(8-26)6-16(5-12)29-21-28-11-17(14-7-15(20(33)34)10-27-9-14)19(30-21)32-3-2-18(31-32)22(23,24)25/h2-7,9-11H,1H3,(H,33,34)(H,28,29,30)
InChIKeyJRIRKEINLZUPBH-UHFFFAOYSA-N
XLogP4.36
TPSA129.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-cyano-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-cyano-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 68646561) is 5-[2-(3-cyano-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-cyano-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-cyano-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is Cc1cc(C#N)cc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)c1.
What is the InChIKey of 5-[2-(3-cyano-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is JRIRKEINLZUPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N7O2/c1-12-4-13(8-26)6-16(5-12)29-21-28-11-17(14-7-15(20(33)34)10-27-9-14)19(30-21)32-3-2-18(31-32)22(23,24)25/h2-7,9-11H,1H3,(H,33,34)(H,28,29,30).
What are the key properties of 5-[2-(3-cyano-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3-cyano-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 465.40 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-cyano-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 68646561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).