(2S,3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide

C20H19F5N6O3 — CID 155268817

About (2S,3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide

(2S,3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide (PubChem CID 155268817) has the molecular formula C20H19F5N6O3 and a molecular weight of 486.40 g/mol. Its IUPAC name is (2S,3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
• PubChem CID: 155268817
• Molecular Formula: C20H19F5N6O3
• Molecular Weight: 486.40 g/mol
• Exact Mass: 486.14
• IUPAC Name: (2S,3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
• SMILES: C[C@H]1[C@@H](C(=O)Nc2cc(F)c(F)c(F)c2)CCN1C(=O)C(=O)NC1(c2cn[nH]n2)CC(F)(F)C1
• InChI: InChI=1S/C20H19F5N6O3/c1-9-11(16(32)27-10-4-12(21)15(23)13(22)5-10)2-3-31(9)18(34)17(33)28-19(7-20(24,25)8-19)14-6-26-30-29-14/h4-6,9,11H,2-3,7-8H2,1H3,(H,27,32)(H,28,33)(H,26,29,30)/t9-,11-/m0/s1
• InChIKey: IJZMIECRTUUPEW-ONGXEEELSA-N
• XLogP: 1.84
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.40
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?

The IUPAC name of (2S,3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide (CID 155268817) is (2S,3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (2S,3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?

The canonical SMILES for (2S,3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide is C[C@H]1[C@@H](C(=O)Nc2cc(F)c(F)c(F)c2)CCN1C(=O)C(=O)NC1(c2cn[nH]n2)CC(F)(F)C1.

What is the InChIKey of (2S,3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?

The InChIKey is IJZMIECRTUUPEW-ONGXEEELSA-N. The full InChI is InChI=1S/C20H19F5N6O3/c1-9-11(16(32)27-10-4-12(21)15(23)13(22)5-10)2-3-31(9)18(34)17(33)28-19(7-20(24,25)8-19)14-6-26-30-29-14/h4-6,9,11H,2-3,7-8H2,1H3,(H,27,32)(H,28,33)(H,26,29,30)/t9-,11-/m0/s1.

What are the key properties of (2S,3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide?

(2S,3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 486.40 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 155268817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).