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

C21H21F5N6O3 — CID 155277095

About (2S,3S)-1-[2-[[3,3-difluoro-1-(5-methyl-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-(5-methyl-2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide (PubChem CID 155277095) has the molecular formula C21H21F5N6O3 and a molecular weight of 500.43 g/mol. Its IUPAC name is (2S,3S)-1-[2-[[3,3-difluoro-1-(5-methyl-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-(5-methyl-2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
• PubChem CID: 155277095
• Molecular Formula: C21H21F5N6O3
• Molecular Weight: 500.43 g/mol
• Exact Mass: 500.16
• IUPAC Name: (2S,3S)-1-[2-[[3,3-difluoro-1-(5-methyl-2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
• SMILES: Cc1n[nH]nc1C1(NC(=O)C(=O)N2CC[C@H](C(=O)Nc3cc(F)c(F)c(F)c3)[C@@H]2C)CC(F)(F)C1
• InChI: InChI=1S/C21H21F5N6O3/c1-9-16(30-31-29-9)20(7-21(25,26)8-20)28-18(34)19(35)32-4-3-12(10(32)2)17(33)27-11-5-13(22)15(24)14(23)6-11/h5-6,10,12H,3-4,7-8H2,1-2H3,(H,27,33)(H,28,34)(H,29,30,31)/t10-,12-/m0/s1
• InChIKey: RINMQBPOZZSJIT-JQWIXIFHSA-N
• XLogP: 2.15
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.43
LogP ≤ 5	2.15
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-(5-methyl-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-(5-methyl-2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide (CID 155277095) is (2S,3S)-1-[2-[[3,3-difluoro-1-(5-methyl-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-(5-methyl-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-(5-methyl-2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide is Cc1n[nH]nc1C1(NC(=O)C(=O)N2CC[C@H](C(=O)Nc3cc(F)c(F)c(F)c3)[C@@H]2C)CC(F)(F)C1.

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

The InChIKey is RINMQBPOZZSJIT-JQWIXIFHSA-N. The full InChI is InChI=1S/C21H21F5N6O3/c1-9-16(30-31-29-9)20(7-21(25,26)8-20)28-18(34)19(35)32-4-3-12(10(32)2)17(33)27-11-5-13(22)15(24)14(23)6-11/h5-6,10,12H,3-4,7-8H2,1-2H3,(H,27,33)(H,28,34)(H,29,30,31)/t10-,12-/m0/s1.

What are the key properties of (2S,3S)-1-[2-[[3,3-difluoro-1-(5-methyl-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-(5-methyl-2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 500.43 g/mol, XLogP of 2.15, 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-(5-methyl-2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 155277095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).