(3S)-N-[1-(4-fluorophenyl)-5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

C24H21F5N4O3 — CID 71287724

About (3S)-N-[1-(4-fluorophenyl)-5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[1-(4-fluorophenyl)-5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 71287724) has the molecular formula C24H21F5N4O3 and a molecular weight of 508.45 g/mol. Its IUPAC name is (3S)-N-[1-(4-fluorophenyl)-5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[1-(4-fluorophenyl)-5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 71287724
• Molecular Formula: C24H21F5N4O3
• Molecular Weight: 508.45 g/mol
• Exact Mass: 508.15
• IUPAC Name: (3S)-N-[1-(4-fluorophenyl)-5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
• SMILES: C[C@@H](OCc1cc(F)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccc(F)cc2)c1)C(F)(F)F
• InChI: InChI=1S/C24H21F5N4O3/c1-13(24(27,28)29)36-12-14-6-15(8-18(26)7-14)20-10-21(31-23(35)16-9-22(34)30-11-16)32-33(20)19-4-2-17(25)3-5-19/h2-8,10,13,16H,9,11-12H2,1H3,(H,30,34)(H,31,32,35)/t13-,16+/m1/s1
• InChIKey: HPGURQWVWSAFDS-CJNGLKHVSA-N
• XLogP: 4.36
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-(4-fluorophenyl)-5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[1-(4-fluorophenyl)-5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 71287724) is (3S)-N-[1-(4-fluorophenyl)-5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[1-(4-fluorophenyl)-5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[1-(4-fluorophenyl)-5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is C[C@@H](OCc1cc(F)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccc(F)cc2)c1)C(F)(F)F.

What is the InChIKey of (3S)-N-[1-(4-fluorophenyl)-5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is HPGURQWVWSAFDS-CJNGLKHVSA-N. The full InChI is InChI=1S/C24H21F5N4O3/c1-13(24(27,28)29)36-12-14-6-15(8-18(26)7-14)20-10-21(31-23(35)16-9-22(34)30-11-16)32-33(20)19-4-2-17(25)3-5-19/h2-8,10,13,16H,9,11-12H2,1H3,(H,30,34)(H,31,32,35)/t13-,16+/m1/s1.

What are the key properties of (3S)-N-[1-(4-fluorophenyl)-5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?

(3S)-N-[1-(4-fluorophenyl)-5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 508.45 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[1-(4-fluorophenyl)-5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 71287724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).