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

C22H17F3N6O3 — CID 59353974

IUPAC5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCOc1cc(C)cc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)c1
InChIInChI=1S/C22H17F3N6O3/c1-12-5-15(8-16(6-12)34-2)28-21-27-11-17(13-7-14(20(32)33)10-26-9-13)19(29-21)31-4-3-18(30-31)22(23,24)25/h3-11H,1-2H3,(H,32,33)(H,27,28,29)
InChIKeyVIAWDGPERLLWQK-UHFFFAOYSA-N
MW470.41 g/mol
LogP4.50
Rot. Bonds6

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

5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (PubChem CID 59353974) has the molecular formula C22H17F3N6O3 and a molecular weight of 470.41 g/mol. Its IUPAC name is 5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
PubChem CID59353974
Molecular FormulaC22H17F3N6O3
Molecular Weight470.41 g/mol
Exact Mass470.13
IUPAC Name5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid
SMILESCOc1cc(C)cc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)c1
InChIInChI=1S/C22H17F3N6O3/c1-12-5-15(8-16(6-12)34-2)28-21-27-11-17(13-7-14(20(32)33)10-26-9-13)19(29-21)31-4-3-18(30-31)22(23,24)25/h3-11H,1-2H3,(H,32,33)(H,27,28,29)
InChIKeyVIAWDGPERLLWQK-UHFFFAOYSA-N
XLogP4.50
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid (CID 59353974) is 5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is COc1cc(C)cc(Nc2ncc(-c3cncc(C(=O)O)c3)c(-n3ccc(C(F)(F)F)n3)n2)c1.
What is the InChIKey of 5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
The InChIKey is VIAWDGPERLLWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O3/c1-12-5-15(8-16(6-12)34-2)28-21-27-11-17(13-7-14(20(32)33)10-26-9-13)19(29-21)31-4-3-18(30-31)22(23,24)25/h3-11H,1-2H3,(H,32,33)(H,27,28,29).
What are the key properties of 5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid?
5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid has a molecular weight of 470.41 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methoxy-5-methylanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59353974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).