(2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride

C21H23ClF5N3O3 — CID 122439705

About (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride

(2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 122439705) has the molecular formula C21H23ClF5N3O3 and a molecular weight of 495.88 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 122439705
• Molecular Formula: C21H23ClF5N3O3
• Molecular Weight: 495.88 g/mol
• Exact Mass: 495.13
• IUPAC Name: (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
• SMILES: COCCOc1nc(C(F)(F)F)ccc1-c1cc(F)cc(CNC(=O)[C@@H]2C[C@@H](F)CN2)c1.Cl
• InChI: InChI=1S/C21H22F5N3O3.ClH/c1-31-4-5-32-20-16(2-3-18(29-20)21(24,25)26)13-6-12(7-14(22)8-13)10-28-19(30)17-9-15(23)11-27-17;/h2-3,6-8,15,17,27H,4-5,9-11H2,1H3,(H,28,30);1H/t15-,17+;/m1./s1
• InChIKey: VWRKJXGXBFTYPD-KALLACGZSA-N
• XLogP: 3.67
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.88
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride (CID 122439705) is (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride.

What is the SMILES notation for (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?

The canonical SMILES for (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride is COCCOc1nc(C(F)(F)F)ccc1-c1cc(F)cc(CNC(=O)[C@@H]2C[C@@H](F)CN2)c1.Cl.

What is the InChIKey of (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is VWRKJXGXBFTYPD-KALLACGZSA-N. The full InChI is InChI=1S/C21H22F5N3O3.ClH/c1-31-4-5-32-20-16(2-3-18(29-20)21(24,25)26)13-6-12(7-14(22)8-13)10-28-19(30)17-9-15(23)11-27-17;/h2-3,6-8,15,17,27H,4-5,9-11H2,1H3,(H,28,30);1H/t15-,17+;/m1./s1.

What are the key properties of (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?

(2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 495.88 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 122439705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).