(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-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;6-bromo-2-methylpyrazolo[1,5-a]pyrimidine;sulfane

C68H68BBrF10N12O8S — CID 161105099

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-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;6-bromo-2-methylpyrazolo[1,5-a]pyrimidine;sulfane
SMILESCC(=O)c1cn(CCN2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(-c3cnc4cc(C)nn4c3)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.Cc1cc2ncc(Br)cn2n1.S
InChIInChI=1S/C31H27F5N6O3.C30H33BF5N3O5.C7H6BrN3.H2S/c1-17-10-28-37-13-20(14-42(28)39-17)19-6-7-25-22(11-19)23(18(2)43)16-41(25)9-8-40-15-21(32)12-26(40)30(44)38-24-4-3-5-27(29(24)33)45-31(34,35)36;1-17(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;1-5-2-7-9-3-6(8)4-11(7)10-5;/h3-7,10-11,13-14,16,21,26H,8-9,12,15H2,1-2H3,(H,38,44);6-10,13,16,19,24H,11-12,14-15H2,1-5H3,(H,37,41);2-4H,1H3;1H2/t21-,26+;19-,24+;;/m11../s1
InChIKeyUIYIMUGBWBNYCJ-YVYJCIPRSA-N
MW1494.13 g/mol
LogP13.10
Rot. Bonds16

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-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;6-bromo-2-methylpyrazolo[1,5-a]pyrimidine;sulfane

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-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;6-bromo-2-methylpyrazolo[1,5-a]pyrimidine;sulfane (PubChem CID 161105099) has the molecular formula C68H68BBrF10N12O8S and a molecular weight of 1494.13 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-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;6-bromo-2-methylpyrazolo[1,5-a]pyrimidine;sulfane.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-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;6-bromo-2-methylpyrazolo[1,5-a]pyrimidine;sulfane
PubChem CID161105099
Molecular FormulaC68H68BBrF10N12O8S
Molecular Weight1494.13 g/mol
Exact Mass1492.41
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-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;6-bromo-2-methylpyrazolo[1,5-a]pyrimidine;sulfane
SMILESCC(=O)c1cn(CCN2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(-c3cnc4cc(C)nn4c3)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.Cc1cc2ncc(Br)cn2n1.S
InChIInChI=1S/C31H27F5N6O3.C30H33BF5N3O5.C7H6BrN3.H2S/c1-17-10-28-37-13-20(14-42(28)39-17)19-6-7-25-22(11-19)23(18(2)43)16-41(25)9-8-40-15-21(32)12-26(40)30(44)38-24-4-3-5-27(29(24)33)45-31(34,35)36;1-17(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;1-5-2-7-9-3-6(8)4-11(7)10-5;/h3-7,10-11,13-14,16,21,26H,8-9,12,15H2,1-2H3,(H,38,44);6-10,13,16,19,24H,11-12,14-15H2,1-5H3,(H,37,41);2-4H,1H3;1H2/t21-,26+;19-,24+;;/m11../s1
InChIKeyUIYIMUGBWBNYCJ-YVYJCIPRSA-N
XLogP13.10
TPSA205.98 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001494.13
LogP ≤ 513.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-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;6-bromo-2-methylpyrazolo[1,5-a]pyrimidine;sulfane with MolForge

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Related Compounds

US10822352, Comp No. 668
CID 126622930
US10822352, Comp No. 656
CID 126623187
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-indol-1-yl)acetyl)-4-fluoro-N-(2-fluoro-3-(trifluoromethoxy) phenyl)pyrrolidine-2-carboxamide
CID 126642960
(2S,4R)-1-(2-(3-acetyl-5-(pyrazolo[1,5-a]pyrimidin-6-yl)-1H-indazol-1-yl)acetyl)-N-(3-(difluoromethoxy)-2-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide
CID 126643106
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-indazol-1-yl)acetyl)-N-(3-(difluoromethoxy)-2-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide
CID 126643187
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-indazol-1-yl)acetyl)-4-fluoro-N-(6-(trifluoromethoxy) pyridin-2-yl)pyrrolidine-2-carboxamide
CID 126643217
1-(2-((2S,4R)-4-fluoro-2-(2-fluoro-3-(trifluoromethoxy) phenylcarbamoyl) pyrrolidin-1-yl)-2-oxoethyl)-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-indazole-3-carboxamide
CID 126643296
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-indazol-1-yl)acetyl)-4-fluoro-N-(2-fluoro-3-methoxyphenyl) pyrrolidine-2-carboxamide
CID 126643330
(2S,4R)-1-(2-(3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-1H-indazol-1-yl)acetyl)-4-fluoro-N-(2-fluoro-3-(trifluoromethoxy) phenyl)pyrrolidine-2-carboxamide
CID 126643344
(2S,4R)-1-(2-(3-acetyl-5-(pyrazolo[1,5-a]pyrimidin-6-yl)-1H-indol-1-yl)acetyl)-4-fluoro-N-(2-fluoro-3-(trifluoromethoxy) phenyl)pyrrolidine-2-carboxamide
CID 126643360
(2S,4R)-1-(2-(3-acetyl-5-(pyrazolo[1,5-a]pyrimidin-6-yl)-1H-indazol-1-yl)acetyl)-4-fluoro-N-(2-fluoro-3-(trifluoromethoxy) phenyl)pyrrolidine-2-carboxamide
CID 126643447
(1R,3S,5R)-2-(2-(3-acetyl-5-(pyrazolo[1,5-a]pyrimidin-6-yl)-1H-indazol-1-yl)acetyl)-N-(2-fluoro-3-(trifluoromethoxy) phenyl)-2-azabicyclo[3.1.0] hexane-3-carboxamide
CID 126654055

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-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;6-bromo-2-methylpyrazolo[1,5-a]pyrimidine;sulfane?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-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;6-bromo-2-methylpyrazolo[1,5-a]pyrimidine;sulfane (CID 161105099) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-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;6-bromo-2-methylpyrazolo[1,5-a]pyrimidine;sulfane.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-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;6-bromo-2-methylpyrazolo[1,5-a]pyrimidine;sulfane?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-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;6-bromo-2-methylpyrazolo[1,5-a]pyrimidine;sulfane is CC(=O)c1cn(CCN2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(-c3cnc4cc(C)nn4c3)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.Cc1cc2ncc(Br)cn2n1.S.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-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;6-bromo-2-methylpyrazolo[1,5-a]pyrimidine;sulfane?
The InChIKey is UIYIMUGBWBNYCJ-YVYJCIPRSA-N. The full InChI is InChI=1S/C31H27F5N6O3.C30H33BF5N3O5.C7H6BrN3.H2S/c1-17-10-28-37-13-20(14-42(28)39-17)19-6-7-25-22(11-19)23(18(2)43)16-41(25)9-8-40-15-21(32)12-26(40)30(44)38-24-4-3-5-27(29(24)33)45-31(34,35)36;1-17(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;1-5-2-7-9-3-6(8)4-11(7)10-5;/h3-7,10-11,13-14,16,21,26H,8-9,12,15H2,1-2H3,(H,38,44);6-10,13,16,19,24H,11-12,14-15H2,1-5H3,(H,37,41);2-4H,1H3;1H2/t21-,26+;19-,24+;;/m11../s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-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;6-bromo-2-methylpyrazolo[1,5-a]pyrimidine;sulfane?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-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;6-bromo-2-methylpyrazolo[1,5-a]pyrimidine;sulfane has a molecular weight of 1494.13 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-methylpyrazolo[1,5-a]pyrimidin-6-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;6-bromo-2-methylpyrazolo[1,5-a]pyrimidine;sulfane is sourced from PubChem (CID 161105099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).