6-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid

C20H11ClF4N6O2 — CID 59354622

IUPAC6-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C20H11ClF4N6O2/c21-12-8-10(4-5-13(12)22)27-19-26-9-11(14-2-1-3-15(28-14)18(32)33)17(29-19)31-7-6-16(30-31)20(23,24)25/h1-9H,(H,32,33)(H,26,27,29)
InChIKeyVZNOKHMUNCELCM-UHFFFAOYSA-N
MW478.79 g/mol
LogP4.98
Rot. Bonds5

About 6-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid

6-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid (PubChem CID 59354622) has the molecular formula C20H11ClF4N6O2 and a molecular weight of 478.79 g/mol. Its IUPAC name is 6-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid
PubChem CID59354622
Molecular FormulaC20H11ClF4N6O2
Molecular Weight478.79 g/mol
Exact Mass478.06
IUPAC Name6-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C20H11ClF4N6O2/c21-12-8-10(4-5-13(12)22)27-19-26-9-11(14-2-1-3-15(28-14)18(32)33)17(29-19)31-7-6-16(30-31)20(23,24)25/h1-9H,(H,32,33)(H,26,27,29)
InChIKeyVZNOKHMUNCELCM-UHFFFAOYSA-N
XLogP4.98
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.79
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid (CID 59354622) is 6-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid is O=C(O)c1cccc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)n1.
What is the InChIKey of 6-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid?
The InChIKey is VZNOKHMUNCELCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF4N6O2/c21-12-8-10(4-5-13(12)22)27-19-26-9-11(14-2-1-3-15(28-14)18(32)33)17(29-19)31-7-6-16(30-31)20(23,24)25/h1-9H,(H,32,33)(H,26,27,29).
What are the key properties of 6-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid?
6-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid has a molecular weight of 478.79 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 59354622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).