(3S,4R)-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide

C20H22F4N4O3 — CID 154673482

About (3S,4R)-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide

(3S,4R)-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 154673482) has the molecular formula C20H22F4N4O3 and a molecular weight of 442.41 g/mol. Its IUPAC name is (3S,4R)-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
• PubChem CID: 154673482
• Molecular Formula: C20H22F4N4O3
• Molecular Weight: 442.41 g/mol
• Exact Mass: 442.16
• IUPAC Name: (3S,4R)-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
• SMILES: CC(F)Oc1c(F)cccc1NC(=O)[C@H]1C(=O)N(C)C[C@@H]1c1cc(C(C)(F)F)nn1C
• InChI: InChI=1S/C20H22F4N4O3/c1-10(21)31-17-12(22)6-5-7-13(17)25-18(29)16-11(9-27(3)19(16)30)14-8-15(20(2,23)24)26-28(14)4/h5-8,10-11,16H,9H2,1-4H3,(H,25,29)/t10?,11-,16+/m1/s1
• InChIKey: VOAGPVJTJKCHCG-KGLDEUSLSA-N
• XLogP: 3.18
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.41
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3S,4R)-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide (CID 154673482) is (3S,4R)-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3S,4R)-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3S,4R)-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide is CC(F)Oc1c(F)cccc1NC(=O)[C@H]1C(=O)N(C)C[C@@H]1c1cc(C(C)(F)F)nn1C.

What is the InChIKey of (3S,4R)-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?

The InChIKey is VOAGPVJTJKCHCG-KGLDEUSLSA-N. The full InChI is InChI=1S/C20H22F4N4O3/c1-10(21)31-17-12(22)6-5-7-13(17)25-18(29)16-11(9-27(3)19(16)30)14-8-15(20(2,23)24)26-28(14)4/h5-8,10-11,16H,9H2,1-4H3,(H,25,29)/t10?,11-,16+/m1/s1.

What are the key properties of (3S,4R)-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?

(3S,4R)-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 442.41 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-[3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-N-[3-fluoro-2-(1-fluoroethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 154673482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).