(3S)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane

C20H20F5N5O3S — CID 161109072

About (3S)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane

(3S)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane (PubChem CID 161109072) has the molecular formula C20H20F5N5O3S and a molecular weight of 505.47 g/mol. Its IUPAC name is (3S)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane.

Molecular Properties

• Compound Name: (3S)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane
• PubChem CID: 161109072
• Molecular Formula: C20H20F5N5O3S
• Molecular Weight: 505.47 g/mol
• Exact Mass: 505.12
• IUPAC Name: (3S)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane
• SMILES: O=C(CC1(c2cn[nH]n2)CC(F)(F)C1)C(=O)N1CC[C@H](C(=O)Nc2cc(F)c(F)c(F)c2)C1.S
• InChI: InChI=1S/C20H18F5N5O3.H2S/c21-12-3-11(4-13(22)16(12)23)27-17(32)10-1-2-30(7-10)18(33)14(31)5-19(8-20(24,25)9-19)15-6-26-29-28-15;/h3-4,6,10H,1-2,5,7-9H2,(H,27,32)(H,26,28,29);1H2/t10-;/m0./s1
• InChIKey: UJLLWJVHCQNDAG-PPHPATTJSA-N
• XLogP: 2.45
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.47
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
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 (3S)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane?

The IUPAC name of (3S)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane (CID 161109072) is (3S)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane.

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

The canonical SMILES for (3S)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane is O=C(CC1(c2cn[nH]n2)CC(F)(F)C1)C(=O)N1CC[C@H](C(=O)Nc2cc(F)c(F)c(F)c2)C1.S.

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

The InChIKey is UJLLWJVHCQNDAG-PPHPATTJSA-N. The full InChI is InChI=1S/C20H18F5N5O3.H2S/c21-12-3-11(4-13(22)16(12)23)27-17(32)10-1-2-30(7-10)18(33)14(31)5-19(8-20(24,25)9-19)15-6-26-29-28-15;/h3-4,6,10H,1-2,5,7-9H2,(H,27,32)(H,26,28,29);1H2/t10-;/m0./s1.

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

(3S)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane has a molecular weight of 505.47 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[3-[3,3-difluoro-1-(2H-triazol-4-yl)cyclobutyl]-2-oxopropanoyl]-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane is sourced from PubChem (CID 161109072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).