(2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide

C21H20F6N6O3 — CID 155277117

About (2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide

(2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide (PubChem CID 155277117) has the molecular formula C21H20F6N6O3 and a molecular weight of 518.42 g/mol. Its IUPAC name is (2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide
• PubChem CID: 155277117
• Molecular Formula: C21H20F6N6O3
• Molecular Weight: 518.42 g/mol
• Exact Mass: 518.15
• IUPAC Name: (2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide
• SMILES: C[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)F)c2F)CCN1C(=O)C(=O)NC1(c2cn[nH]n2)CC(F)(F)C1
• InChI: InChI=1S/C21H20F6N6O3/c1-9-10(17(34)29-12-3-2-11(22)14(15(12)23)16(24)25)4-5-33(9)19(36)18(35)30-20(7-21(26,27)8-20)13-6-28-32-31-13/h2-3,6,9-10,16H,4-5,7-8H2,1H3,(H,29,34)(H,30,35)(H,28,31,32)/t9-,10-/m0/s1
• InChIKey: AZQCOAANQRNYMT-UWVGGRQHSA-N
• XLogP: 2.64
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.42
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide?

The IUPAC name of (2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide (CID 155277117) is (2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide.

What is the SMILES notation for (2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide?

The canonical SMILES for (2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide is C[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)F)c2F)CCN1C(=O)C(=O)NC1(c2cn[nH]n2)CC(F)(F)C1.

What is the InChIKey of (2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide?

The InChIKey is AZQCOAANQRNYMT-UWVGGRQHSA-N. The full InChI is InChI=1S/C21H20F6N6O3/c1-9-10(17(34)29-12-3-2-11(22)14(15(12)23)16(24)25)4-5-33(9)19(36)18(35)30-20(7-21(26,27)8-20)13-6-28-32-31-13/h2-3,6,9-10,16H,4-5,7-8H2,1H3,(H,29,34)(H,30,35)(H,28,31,32)/t9-,10-/m0/s1.

What are the key properties of (2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide?

(2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide has a molecular weight of 518.42 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[3-(difluoromethyl)-2,4-difluorophenyl]-1-[2-[[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]amino]-2-oxoacetyl]-2-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 155277117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).