5-methyl-N-[3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1-phenylpyrazole-4-carboxamide

C25H30F3N5O4 — CID 143194501

About 5-methyl-N-[3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1-phenylpyrazole-4-carboxamide

5-methyl-N-[3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1-phenylpyrazole-4-carboxamide (PubChem CID 143194501) has the molecular formula C25H30F3N5O4 and a molecular weight of 521.54 g/mol. Its IUPAC name is 5-methyl-N-[3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-N-[3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1-phenylpyrazole-4-carboxamide
• PubChem CID: 143194501
• Molecular Formula: C25H30F3N5O4
• Molecular Weight: 521.54 g/mol
• Exact Mass: 521.22
• IUPAC Name: 5-methyl-N-[3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1-phenylpyrazole-4-carboxamide
• SMILES: Cc1c(C(=O)NC(C(=O)N2CCC[C@H]2C(=O)NC(C)C(=O)C(F)(F)F)C(C)C)cnn1-c1ccccc1
• InChI: InChI=1S/C25H30F3N5O4/c1-14(2)20(31-22(35)18-13-29-33(16(18)4)17-9-6-5-7-10-17)24(37)32-12-8-11-19(32)23(36)30-15(3)21(34)25(26,27)28/h5-7,9-10,13-15,19-20H,8,11-12H2,1-4H3,(H,30,36)(H,31,35)/t15?,19-,20?/m0/s1
• InChIKey: SWAPFRVWGGSYNX-YHDJDMAPSA-N
• XLogP: 2.56
• TPSA: 113.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.54
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1-phenylpyrazole-4-carboxamide?

The IUPAC name of 5-methyl-N-[3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1-phenylpyrazole-4-carboxamide (CID 143194501) is 5-methyl-N-[3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1-phenylpyrazole-4-carboxamide.

What is the SMILES notation for 5-methyl-N-[3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1-phenylpyrazole-4-carboxamide?

The canonical SMILES for 5-methyl-N-[3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1-phenylpyrazole-4-carboxamide is Cc1c(C(=O)NC(C(=O)N2CCC[C@H]2C(=O)NC(C)C(=O)C(F)(F)F)C(C)C)cnn1-c1ccccc1.

What is the InChIKey of 5-methyl-N-[3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1-phenylpyrazole-4-carboxamide?

The InChIKey is SWAPFRVWGGSYNX-YHDJDMAPSA-N. The full InChI is InChI=1S/C25H30F3N5O4/c1-14(2)20(31-22(35)18-13-29-33(16(18)4)17-9-6-5-7-10-17)24(37)32-12-8-11-19(32)23(36)30-15(3)21(34)25(26,27)28/h5-7,9-10,13-15,19-20H,8,11-12H2,1-4H3,(H,30,36)(H,31,35)/t15?,19-,20?/m0/s1.

What are the key properties of 5-methyl-N-[3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1-phenylpyrazole-4-carboxamide?

5-methyl-N-[3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1-phenylpyrazole-4-carboxamide has a molecular weight of 521.54 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-[3-methyl-1-oxo-1-[(2S)-2-[(4,4,4-trifluoro-3-oxobutan-2-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 143194501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).