2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-5-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-4-carboxamide

C24H21F3N8O4 — CID 170575064

About 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-5-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-4-carboxamide

2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-5-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-4-carboxamide (PubChem CID 170575064) has the molecular formula C24H21F3N8O4 and a molecular weight of 542.48 g/mol. Its IUPAC name is 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-5-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-5-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-4-carboxamide
• PubChem CID: 170575064
• Molecular Formula: C24H21F3N8O4
• Molecular Weight: 542.48 g/mol
• Exact Mass: 542.16
• IUPAC Name: 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-5-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-4-carboxamide
• SMILES: CN1CCC(O)(c2cc(-c3cccc(-c4ncc(Nc5cnn(CC(F)(F)F)c5)c(C(N)=O)n4)c3)no2)C1=O
• InChI: InChI=1S/C24H21F3N8O4/c1-34-6-5-23(38,22(34)37)18-8-16(33-39-18)13-3-2-4-14(7-13)21-29-10-17(19(32-21)20(28)36)31-15-9-30-35(11-15)12-24(25,26)27/h2-4,7-11,31,38H,5-6,12H2,1H3,(H2,28,36)
• InChIKey: OQTPDQWSRWRJBS-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 165.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.48
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-5-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-4-carboxamide?

The IUPAC name of 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-5-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-4-carboxamide (CID 170575064) is 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-5-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-4-carboxamide.

What is the SMILES notation for 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-5-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-4-carboxamide?

The canonical SMILES for 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-5-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-4-carboxamide is CN1CCC(O)(c2cc(-c3cccc(-c4ncc(Nc5cnn(CC(F)(F)F)c5)c(C(N)=O)n4)c3)no2)C1=O.

What is the InChIKey of 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-5-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-4-carboxamide?

The InChIKey is OQTPDQWSRWRJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N8O4/c1-34-6-5-23(38,22(34)37)18-8-16(33-39-18)13-3-2-4-14(7-13)21-29-10-17(19(32-21)20(28)36)31-15-9-30-35(11-15)12-24(25,26)27/h2-4,7-11,31,38H,5-6,12H2,1H3,(H2,28,36).

What are the key properties of 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-5-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-4-carboxamide?

2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-5-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-4-carboxamide has a molecular weight of 542.48 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)-1,2-oxazol-3-yl]phenyl]-5-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 170575064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).