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

C20H12ClF4N7O2 — CID 59354716

IUPAC2-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C20H12ClF4N7O2/c1-9-6-14(18(33)34)29-16(27-9)11-8-26-19(28-10-2-3-13(22)12(21)7-10)30-17(11)32-5-4-15(31-32)20(23,24)25/h2-8H,1H3,(H,33,34)(H,26,28,30)
InChIKeyUKOXOLURCOUAEK-UHFFFAOYSA-N
MW493.81 g/mol
LogP4.68
Rot. Bonds5

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

2-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-6-methylpyrimidine-4-carboxylic acid (PubChem CID 59354716) has the molecular formula C20H12ClF4N7O2 and a molecular weight of 493.81 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-6-methylpyrimidine-4-carboxylic acid
PubChem CID59354716
Molecular FormulaC20H12ClF4N7O2
Molecular Weight493.81 g/mol
Exact Mass493.07
IUPAC Name2-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)n1
InChIInChI=1S/C20H12ClF4N7O2/c1-9-6-14(18(33)34)29-16(27-9)11-8-26-19(28-10-2-3-13(22)12(21)7-10)30-17(11)32-5-4-15(31-32)20(23,24)25/h2-8H,1H3,(H,33,34)(H,26,28,30)
InChIKeyUKOXOLURCOUAEK-UHFFFAOYSA-N
XLogP4.68
TPSA118.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.81
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-6-methylpyrimidine-4-carboxylic acid (CID 59354716) is 2-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2ccc(C(F)(F)F)n2)n1.
What is the InChIKey of 2-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is UKOXOLURCOUAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF4N7O2/c1-9-6-14(18(33)34)29-16(27-9)11-8-26-19(28-10-2-3-13(22)12(21)7-10)30-17(11)32-5-4-15(31-32)20(23,24)25/h2-8H,1H3,(H,33,34)(H,26,28,30).
What are the key properties of 2-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-6-methylpyrimidine-4-carboxylic acid?
2-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 493.81 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-fluoroanilino)-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 59354716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).