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

C24H20ClF4N7O3 — CID 59353295

IUPAC5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid
SMILESCOCCNc1ncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc(C(F)(F)F)cc2C)cc1C(=O)O
InChIInChI=1S/C24H20ClF4N7O3/c1-12-7-19(24(27,28)29)35-36(12)21-16(11-32-23(34-21)33-14-3-4-18(26)17(25)9-14)13-8-15(22(37)38)20(31-10-13)30-5-6-39-2/h3-4,7-11H,5-6H2,1-2H3,(H,30,31)(H,37,38)(H,32,33,34)
InChIKeyBSYMEKNTZPGDMQ-UHFFFAOYSA-N
MW565.92 g/mol
LogP5.34
Rot. Bonds9

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

5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid (PubChem CID 59353295) has the molecular formula C24H20ClF4N7O3 and a molecular weight of 565.92 g/mol. Its IUPAC name is 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid
PubChem CID59353295
Molecular FormulaC24H20ClF4N7O3
Molecular Weight565.92 g/mol
Exact Mass565.13
IUPAC Name5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid
SMILESCOCCNc1ncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc(C(F)(F)F)cc2C)cc1C(=O)O
InChIInChI=1S/C24H20ClF4N7O3/c1-12-7-19(24(27,28)29)35-36(12)21-16(11-32-23(34-21)33-14-3-4-18(26)17(25)9-14)13-8-15(22(37)38)20(31-10-13)30-5-6-39-2/h3-4,7-11H,5-6H2,1-2H3,(H,30,31)(H,37,38)(H,32,33,34)
InChIKeyBSYMEKNTZPGDMQ-UHFFFAOYSA-N
XLogP5.34
TPSA127.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.92
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid (CID 59353295) is 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid is COCCNc1ncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc(C(F)(F)F)cc2C)cc1C(=O)O.
What is the InChIKey of 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid?
The InChIKey is BSYMEKNTZPGDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF4N7O3/c1-12-7-19(24(27,28)29)35-36(12)21-16(11-32-23(34-21)33-14-3-4-18(26)17(25)9-14)13-8-15(22(37)38)20(31-10-13)30-5-6-39-2/h3-4,7-11H,5-6H2,1-2H3,(H,30,31)(H,37,38)(H,32,33,34).
What are the key properties of 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid?
5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid has a molecular weight of 565.92 g/mol, XLogP of 5.34, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 59353295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).