(2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-4-hydroxy-3-methoxy-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxo-N-(trideuteriomethyl)pyrrolidine-2-carboxamide

C20H17ClF5N3O4 — CID 169178456

About (2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-4-hydroxy-3-methoxy-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxo-N-(trideuteriomethyl)pyrrolidine-2-carboxamide

(2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-4-hydroxy-3-methoxy-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxo-N-(trideuteriomethyl)pyrrolidine-2-carboxamide (PubChem CID 169178456) has the molecular formula C20H17ClF5N3O4 and a molecular weight of 496.83 g/mol. Its IUPAC name is (2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-4-hydroxy-3-methoxy-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxo-N-(trideuteriomethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-4-hydroxy-3-methoxy-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxo-N-(trideuteriomethyl)pyrrolidine-2-carboxamide
• PubChem CID: 169178456
• Molecular Formula: C20H17ClF5N3O4
• Molecular Weight: 496.83 g/mol
• Exact Mass: 496.10
• IUPAC Name: (2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-4-hydroxy-3-methoxy-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxo-N-(trideuteriomethyl)pyrrolidine-2-carboxamide
• SMILES: [2H]C([2H])([2H])N(C(=O)[C@@H]1[C@H](OC)[C@H](O)C(=O)N1c1cc(C(F)(F)F)cc(C)n1)c1cc(Cl)c(F)cc1F
• InChI: InChI=1S/C20H17ClF5N3O4/c1-8-4-9(20(24,25)26)5-14(27-8)29-15(17(33-3)16(30)19(29)32)18(31)28(2)13-6-10(21)11(22)7-12(13)23/h4-7,15-17,30H,1-3H3/t15-,16-,17-/m0/s1/i2D3
• InChIKey: NSZVHWUVXZTRQE-VZDRHMTESA-N
• XLogP: 3.09
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.83
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-4-hydroxy-3-methoxy-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxo-N-(trideuteriomethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-4-hydroxy-3-methoxy-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxo-N-(trideuteriomethyl)pyrrolidine-2-carboxamide (CID 169178456) is (2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-4-hydroxy-3-methoxy-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxo-N-(trideuteriomethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-4-hydroxy-3-methoxy-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxo-N-(trideuteriomethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-4-hydroxy-3-methoxy-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxo-N-(trideuteriomethyl)pyrrolidine-2-carboxamide is [2H]C([2H])([2H])N(C(=O)[C@@H]1[C@H](OC)[C@H](O)C(=O)N1c1cc(C(F)(F)F)cc(C)n1)c1cc(Cl)c(F)cc1F.

What is the InChIKey of (2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-4-hydroxy-3-methoxy-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxo-N-(trideuteriomethyl)pyrrolidine-2-carboxamide?

The InChIKey is NSZVHWUVXZTRQE-VZDRHMTESA-N. The full InChI is InChI=1S/C20H17ClF5N3O4/c1-8-4-9(20(24,25)26)5-14(27-8)29-15(17(33-3)16(30)19(29)32)18(31)28(2)13-6-10(21)11(22)7-12(13)23/h4-7,15-17,30H,1-3H3/t15-,16-,17-/m0/s1/i2D3.

What are the key properties of (2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-4-hydroxy-3-methoxy-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxo-N-(trideuteriomethyl)pyrrolidine-2-carboxamide?

(2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-4-hydroxy-3-methoxy-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxo-N-(trideuteriomethyl)pyrrolidine-2-carboxamide has a molecular weight of 496.83 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-4-hydroxy-3-methoxy-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxo-N-(trideuteriomethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 169178456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).