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

C27H34F3N5O4 — CID 10239715

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

5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1-phenylpyrazole-3-carboxamide (PubChem CID 10239715) has the molecular formula C27H34F3N5O4 and a molecular weight of 549.59 g/mol. Its IUPAC name is 5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1-phenylpyrazole-3-carboxamide
• PubChem CID: 10239715
• Molecular Formula: C27H34F3N5O4
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.26
• IUPAC Name: 5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1-phenylpyrazole-3-carboxamide
• SMILES: Cc1cc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)nn1-c1ccccc1
• InChI: InChI=1S/C27H34F3N5O4/c1-15(2)21(23(36)27(28,29)30)31-25(38)20-12-9-13-34(20)26(39)22(16(3)4)32-24(37)19-14-17(5)35(33-19)18-10-7-6-8-11-18/h6-8,10-11,14-16,20-22H,9,12-13H2,1-5H3,(H,31,38)(H,32,37)/t20-,21-,22-/m0/s1
• InChIKey: BDZJFWPJAKKUMC-FKBYEOEOSA-N
• XLogP: 3.20
• TPSA: 113.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1-phenylpyrazole-3-carboxamide (CID 10239715) is 5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1-phenylpyrazole-3-carboxamide.

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

The canonical SMILES for 5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1-phenylpyrazole-3-carboxamide is Cc1cc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)nn1-c1ccccc1.

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

The InChIKey is BDZJFWPJAKKUMC-FKBYEOEOSA-N. The full InChI is InChI=1S/C27H34F3N5O4/c1-15(2)21(23(36)27(28,29)30)31-25(38)20-12-9-13-34(20)26(39)22(16(3)4)32-24(37)19-14-17(5)35(33-19)18-10-7-6-8-11-18/h6-8,10-11,14-16,20-22H,9,12-13H2,1-5H3,(H,31,38)(H,32,37)/t20-,21-,22-/m0/s1.

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

5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 549.59 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 10239715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).