(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;5-bromo-2-methylpyrimidine;methane

C65H68BBrF10N10O8S5 — CID 160871300

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;5-bromo-2-methylpyrimidine;methane

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;5-bromo-2-methylpyrimidine;methane (PubChem CID 160871300) has the molecular formula C65H68BBrF10N10O8S5 and a molecular weight of 1558.35 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;5-bromo-2-methylpyrimidine;methane.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;5-bromo-2-methylpyrimidine;methane
• PubChem CID: 160871300
• Molecular Formula: C65H68BBrF10N10O8S5
• Molecular Weight: 1558.35 g/mol
• Exact Mass: 1556.29
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;5-bromo-2-methylpyrimidine;methane
• SMILES: C.CC(=O)c1cn(CCN2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1cn(CCN2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cc1ncc(Br)cn1.S=S=S=S=S
• InChI: InChI=1S/C30H33BF5N3O5.C29H26F5N5O3.C5H5BrN2.CH4.S5/c1-17(40)21-16-39(23-10-9-18(13-20(21)23)31-43-28(2,3)29(4,5)44-31)12-11-38-15-19(32)14-24(38)27(41)37-22-7-6-8-25(26(22)33)42-30(34,35)36;1-16(40)22-15-39(24-7-6-18(10-21(22)24)19-12-35-17(2)36-13-19)9-8-38-14-20(30)11-25(38)28(41)37-23-4-3-5-26(27(23)31)42-29(32,33)34;1-4-7-2-5(6)3-8-4;;1-3-5-4-2/h6-10,13,16,19,24H,11-12,14-15H2,1-5H3,(H,37,41);3-7,10,12-13,15,20,25H,8-9,11,14H2,1-2H3,(H,37,41);2-3H,1H3;1H4;/t19-,24+;20-,25+;;;/m11.../s1
• InChIKey: SLUIOUMBALKLSC-ADXFYXIQSA-N
• XLogP: 13.10
• TPSA: 197.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1558.35
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;5-bromo-2-methylpyrimidine;methane?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;5-bromo-2-methylpyrimidine;methane (CID 160871300) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;5-bromo-2-methylpyrimidine;methane.

What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;5-bromo-2-methylpyrimidine;methane?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;5-bromo-2-methylpyrimidine;methane is C.CC(=O)c1cn(CCN2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1cn(CCN2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.Cc1ncc(Br)cn1.S=S=S=S=S.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;5-bromo-2-methylpyrimidine;methane?

The InChIKey is SLUIOUMBALKLSC-ADXFYXIQSA-N. The full InChI is InChI=1S/C30H33BF5N3O5.C29H26F5N5O3.C5H5BrN2.CH4.S5/c1-17(40)21-16-39(23-10-9-18(13-20(21)23)31-43-28(2,3)29(4,5)44-31)12-11-38-15-19(32)14-24(38)27(41)37-22-7-6-8-25(26(22)33)42-30(34,35)36;1-16(40)22-15-39(24-7-6-18(10-21(22)24)19-12-35-17(2)36-13-19)9-8-38-14-20(30)11-25(38)28(41)37-23-4-3-5-26(27(23)31)42-29(32,33)34;1-4-7-2-5(6)3-8-4;;1-3-5-4-2/h6-10,13,16,19,24H,11-12,14-15H2,1-5H3,(H,37,41);3-7,10,12-13,15,20,25H,8-9,11,14H2,1-2H3,(H,37,41);2-3H,1H3;1H4;/t19-,24+;20-,25+;;;/m11.../s1.

What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;5-bromo-2-methylpyrimidine;methane?

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;5-bromo-2-methylpyrimidine;methane has a molecular weight of 1558.35 g/mol, XLogP of 13.10, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide;bis(sulfanylidene-λ4-sulfanylidene)-λ4-sulfane;5-bromo-2-methylpyrimidine;methane is sourced from PubChem (CID 160871300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).