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

C25H22ClF4N7O3 — CID 59353654

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

methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylate (PubChem CID 59353654) has the molecular formula C25H22ClF4N7O3 and a molecular weight of 579.94 g/mol. Its IUPAC name is methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylate
• PubChem CID: 59353654
• Molecular Formula: C25H22ClF4N7O3
• Molecular Weight: 579.94 g/mol
• Exact Mass: 579.14
• IUPAC Name: methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylate
• SMILES: COCCNc1ncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc(C(F)(F)F)cc2C)cc1C(=O)OC
• InChI: InChI=1S/C25H22ClF4N7O3/c1-13-8-20(25(28,29)30)36-37(13)22-17(12-33-24(35-22)34-15-4-5-19(27)18(26)10-15)14-9-16(23(38)40-3)21(32-11-14)31-6-7-39-2/h4-5,8-12H,6-7H2,1-3H3,(H,31,32)(H,33,34,35)
• InChIKey: UAUHSDQSYLUFFV-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 116.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.94
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylate?

The IUPAC name of methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylate (CID 59353654) is methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylate.

What is the SMILES notation for methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylate?

The canonical SMILES for methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylate is COCCNc1ncc(-c2cnc(Nc3ccc(F)c(Cl)c3)nc2-n2nc(C(F)(F)F)cc2C)cc1C(=O)OC.

What is the InChIKey of methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylate?

The InChIKey is UAUHSDQSYLUFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF4N7O3/c1-13-8-20(25(28,29)30)36-37(13)22-17(12-33-24(35-22)34-15-4-5-19(27)18(26)10-15)14-9-16(23(38)40-3)21(32-11-14)31-6-7-39-2/h4-5,8-12H,6-7H2,1-3H3,(H,31,32)(H,33,34,35).

What are the key properties of methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylate?

methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylate has a molecular weight of 579.94 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-(3-chloro-4-fluoroanilino)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-yl]-2-(2-methoxyethylamino)pyridine-3-carboxylate is sourced from PubChem (CID 59353654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).