(2S,4R)-N-[[2-chloro-6-[4-(difluoromethoxy)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C24H20ClF4N3O4S — CID 118008070

About (2S,4R)-N-[[2-chloro-6-[4-(difluoromethoxy)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-[[2-chloro-6-[4-(difluoromethoxy)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118008070) has the molecular formula C24H20ClF4N3O4S and a molecular weight of 557.95 g/mol. Its IUPAC name is (2S,4R)-N-[[2-chloro-6-[4-(difluoromethoxy)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[[2-chloro-6-[4-(difluoromethoxy)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
• PubChem CID: 118008070
• Molecular Formula: C24H20ClF4N3O4S
• Molecular Weight: 557.95 g/mol
• Exact Mass: 557.08
• IUPAC Name: (2S,4R)-N-[[2-chloro-6-[4-(difluoromethoxy)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
• SMILES: O=C(NCc1cc(Cl)nc(-c2ccc(OC(F)F)cc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C24H20ClF4N3O4S/c25-22-10-14(9-20(31-22)15-1-5-18(6-2-15)36-24(28)29)12-30-23(33)21-11-17(27)13-32(21)37(34,35)19-7-3-16(26)4-8-19/h1-10,17,21,24H,11-13H2,(H,30,33)/t17-,21+/m1/s1
• InChIKey: YXJXMUOKXGOJSX-UTKZUKDTSA-N
• XLogP: 4.56
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.95
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-chloro-6-[4-(difluoromethoxy)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[[2-chloro-6-[4-(difluoromethoxy)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118008070) is (2S,4R)-N-[[2-chloro-6-[4-(difluoromethoxy)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[[2-chloro-6-[4-(difluoromethoxy)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[[2-chloro-6-[4-(difluoromethoxy)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cc(Cl)nc(-c2ccc(OC(F)F)cc2)c1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of (2S,4R)-N-[[2-chloro-6-[4-(difluoromethoxy)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The InChIKey is YXJXMUOKXGOJSX-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H20ClF4N3O4S/c25-22-10-14(9-20(31-22)15-1-5-18(6-2-15)36-24(28)29)12-30-23(33)21-11-17(27)13-32(21)37(34,35)19-7-3-16(26)4-8-19/h1-10,17,21,24H,11-13H2,(H,30,33)/t17-,21+/m1/s1.

What are the key properties of (2S,4R)-N-[[2-chloro-6-[4-(difluoromethoxy)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

(2S,4R)-N-[[2-chloro-6-[4-(difluoromethoxy)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 557.95 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[[2-chloro-6-[4-(difluoromethoxy)phenyl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118008070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).