(3S,4R)-N-(2,3-difluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide

C17H15F5N4O2 — CID 154617845

About (3S,4R)-N-(2,3-difluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide

(3S,4R)-N-(2,3-difluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 154617845) has the molecular formula C17H15F5N4O2 and a molecular weight of 402.32 g/mol. Its IUPAC name is (3S,4R)-N-(2,3-difluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-(2,3-difluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide
• PubChem CID: 154617845
• Molecular Formula: C17H15F5N4O2
• Molecular Weight: 402.32 g/mol
• Exact Mass: 402.11
• IUPAC Name: (3S,4R)-N-(2,3-difluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide
• SMILES: CN1C[C@H](c2cc(C(F)(F)F)nn2C)[C@@H](C(=O)Nc2cccc(F)c2F)C1=O
• InChI: InChI=1S/C17H15F5N4O2/c1-25-7-8(11-6-12(17(20,21)22)24-26(11)2)13(16(25)28)15(27)23-10-5-3-4-9(18)14(10)19/h3-6,8,13H,7H2,1-2H3,(H,23,27)/t8-,13+/m1/s1
• InChIKey: JBCHASCPXCOZNT-OQPBUACISA-N
• XLogP: 2.53
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.32
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(2,3-difluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3S,4R)-N-(2,3-difluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide (CID 154617845) is (3S,4R)-N-(2,3-difluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3S,4R)-N-(2,3-difluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3S,4R)-N-(2,3-difluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide is CN1C[C@H](c2cc(C(F)(F)F)nn2C)[C@@H](C(=O)Nc2cccc(F)c2F)C1=O.

What is the InChIKey of (3S,4R)-N-(2,3-difluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide?

The InChIKey is JBCHASCPXCOZNT-OQPBUACISA-N. The full InChI is InChI=1S/C17H15F5N4O2/c1-25-7-8(11-6-12(17(20,21)22)24-26(11)2)13(16(25)28)15(27)23-10-5-3-4-9(18)14(10)19/h3-6,8,13H,7H2,1-2H3,(H,23,27)/t8-,13+/m1/s1.

What are the key properties of (3S,4R)-N-(2,3-difluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide?

(3S,4R)-N-(2,3-difluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 402.32 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-(2,3-difluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 154617845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).