(3S)-N-[5-[3-(iodomethyl)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

C25H24F3IN4O3 — CID 89424187

About (3S)-N-[5-[3-(iodomethyl)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[5-[3-(iodomethyl)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 89424187) has the molecular formula C25H24F3IN4O3 and a molecular weight of 612.39 g/mol. Its IUPAC name is (3S)-N-[5-[3-(iodomethyl)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[5-[3-(iodomethyl)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 89424187
• Molecular Formula: C25H24F3IN4O3
• Molecular Weight: 612.39 g/mol
• Exact Mass: 612.08
• IUPAC Name: (3S)-N-[5-[3-(iodomethyl)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
• SMILES: C[C@@H](OCc1cc(CI)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1)C(F)(F)F
• InChI: InChI=1S/C25H24F3IN4O3/c1-15(25(26,27)28)36-14-17-7-16(12-29)8-18(9-17)21-11-22(31-24(35)19-10-23(34)30-13-19)32-33(21)20-5-3-2-4-6-20/h2-9,11,15,19H,10,12-14H2,1H3,(H,30,34)(H,31,32,35)/t15-,19+/m1/s1
• InChIKey: COENMSZQBZFFBN-BEFAXECRSA-N
• XLogP: 5.02
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.39
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-[3-(iodomethyl)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[5-[3-(iodomethyl)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 89424187) is (3S)-N-[5-[3-(iodomethyl)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[5-[3-(iodomethyl)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[5-[3-(iodomethyl)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is C[C@@H](OCc1cc(CI)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1)C(F)(F)F.

What is the InChIKey of (3S)-N-[5-[3-(iodomethyl)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is COENMSZQBZFFBN-BEFAXECRSA-N. The full InChI is InChI=1S/C25H24F3IN4O3/c1-15(25(26,27)28)36-14-17-7-16(12-29)8-18(9-17)21-11-22(31-24(35)19-10-23(34)30-13-19)32-33(21)20-5-3-2-4-6-20/h2-9,11,15,19H,10,12-14H2,1H3,(H,30,34)(H,31,32,35)/t15-,19+/m1/s1.

What are the key properties of (3S)-N-[5-[3-(iodomethyl)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?

(3S)-N-[5-[3-(iodomethyl)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 612.39 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[5-[3-(iodomethyl)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 89424187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).