5-[2-[(2R)-5-(3-tert-butyl-5-methylpyrazol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[5-tert-butyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]acetic acid;ethyl 2-bromoacetate;bis(ethyl 2-[5-tert-butyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]acetate);ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione

C90H120BrF18N12O14+3 — CID 159580336

About 5-[2-[(2R)-5-(3-tert-butyl-5-methylpyrazol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[5-tert-butyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]acetic acid;ethyl 2-bromoacetate;bis(ethyl 2-[5-tert-butyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]acetate);ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione

5-[2-[(2R)-5-(3-tert-butyl-5-methylpyrazol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[5-tert-butyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]acetic acid;ethyl 2-bromoacetate;bis(ethyl 2-[5-tert-butyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]acetate);ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione (PubChem CID 159580336) has the molecular formula C90H120BrF18N12O14+3 and a molecular weight of 2015.89 g/mol. Its IUPAC name is 5-[2-[(2R)-5-(3-tert-butyl-5-methylpyrazol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[5-tert-butyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]acetic acid;ethyl 2-bromoacetate;bis(ethyl 2-[5-tert-butyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]acetate);ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-[(2R)-5-(3-tert-butyl-5-methylpyrazol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[5-tert-butyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]acetic acid;ethyl 2-bromoacetate;bis(ethyl 2-[5-tert-butyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]acetate);ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione
• PubChem CID: 159580336
• Molecular Formula: C90H120BrF18N12O14+3
• Molecular Weight: 2015.89 g/mol
• Exact Mass: 2013.79
• IUPAC Name: 5-[2-[(2R)-5-(3-tert-butyl-5-methylpyrazol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[5-tert-butyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]acetic acid;ethyl 2-bromoacetate;bis(ethyl 2-[5-tert-butyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]acetate);ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione
• SMILES: C.CC(C)(C)C(=O)CC(=O)C(F)(F)F.CC(C)(C)c1cc(C(F)(F)F)[n+](CC(=O)O)[nH]1.CCOC(=O)CBr.CCOC(=O)C[n+]1[nH]c(C(C)(C)C)cc1C(F)(F)F.CCOC(=O)C[n+]1[nH]c(C(C)(C)C)cc1C(F)(F)F.CCOC(=O)Cn1nc(C(F)(F)F)cc1C(C)(C)C.Cc1cc(C(C)(C)C)nn1CC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1
• InChI: InChI=1S/C31H31F3N4O2.3C12H17F3N2O2.C10H13F3N2O2.C8H11F3O2.C4H7BrO2.CH4/c1-18-10-28(31(2,3)4)37-38(18)17-24(39)14-21(11-19-12-22(32)16-23(33)13-19)29-25(6-5-9-36-29)20-7-8-27(34)26(15-20)30(35)40;1-5-19-10(18)7-17-9(11(2,3)4)6-8(16-17)12(13,14)15;2*1-5-19-10(18)7-17-9(12(13,14)15)6-8(16-17)11(2,3)4;1-9(2,3)6-4-7(10(11,12)13)15(14-6)5-8(16)17;1-7(2,3)5(12)4-6(13)8(9,10)11;1-2-7-4(6)3-5;/h5-10,12-13,15-16,21H,11,14,17H2,1-4H3,(H2,35,40);3*6H,5,7H2,1-4H3;4H,5H2,1-3H3,(H,16,17);4H2,1-3H3;2-3H2,1H3;1H4/p+3/t21-;;;;;;;/m1......./s1
• InChIKey: FDMQVWIANDUPHB-KTGMUAFWSA-Q
• XLogP: 18.59
• TPSA: 344.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2015.89
LogP ≤ 5	18.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2R)-5-(3-tert-butyl-5-methylpyrazol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[5-tert-butyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]acetic acid;ethyl 2-bromoacetate;bis(ethyl 2-[5-tert-butyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]acetate);ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione?

The IUPAC name of 5-[2-[(2R)-5-(3-tert-butyl-5-methylpyrazol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[5-tert-butyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]acetic acid;ethyl 2-bromoacetate;bis(ethyl 2-[5-tert-butyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]acetate);ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione (CID 159580336) is 5-[2-[(2R)-5-(3-tert-butyl-5-methylpyrazol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[5-tert-butyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]acetic acid;ethyl 2-bromoacetate;bis(ethyl 2-[5-tert-butyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]acetate);ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione.

What is the SMILES notation for 5-[2-[(2R)-5-(3-tert-butyl-5-methylpyrazol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[5-tert-butyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]acetic acid;ethyl 2-bromoacetate;bis(ethyl 2-[5-tert-butyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]acetate);ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione?

The canonical SMILES for 5-[2-[(2R)-5-(3-tert-butyl-5-methylpyrazol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[5-tert-butyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]acetic acid;ethyl 2-bromoacetate;bis(ethyl 2-[5-tert-butyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]acetate);ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione is C.CC(C)(C)C(=O)CC(=O)C(F)(F)F.CC(C)(C)c1cc(C(F)(F)F)[n+](CC(=O)O)[nH]1.CCOC(=O)CBr.CCOC(=O)C[n+]1[nH]c(C(C)(C)C)cc1C(F)(F)F.CCOC(=O)C[n+]1[nH]c(C(C)(C)C)cc1C(F)(F)F.CCOC(=O)Cn1nc(C(F)(F)F)cc1C(C)(C)C.Cc1cc(C(C)(C)C)nn1CC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1.

What is the InChIKey of 5-[2-[(2R)-5-(3-tert-butyl-5-methylpyrazol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[5-tert-butyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]acetic acid;ethyl 2-bromoacetate;bis(ethyl 2-[5-tert-butyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]acetate);ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione?

The InChIKey is FDMQVWIANDUPHB-KTGMUAFWSA-Q. The full InChI is InChI=1S/C31H31F3N4O2.3C12H17F3N2O2.C10H13F3N2O2.C8H11F3O2.C4H7BrO2.CH4/c1-18-10-28(31(2,3)4)37-38(18)17-24(39)14-21(11-19-12-22(32)16-23(33)13-19)29-25(6-5-9-36-29)20-7-8-27(34)26(15-20)30(35)40;1-5-19-10(18)7-17-9(11(2,3)4)6-8(16-17)12(13,14)15;2*1-5-19-10(18)7-17-9(12(13,14)15)6-8(16-17)11(2,3)4;1-9(2,3)6-4-7(10(11,12)13)15(14-6)5-8(16)17;1-7(2,3)5(12)4-6(13)8(9,10)11;1-2-7-4(6)3-5;/h5-10,12-13,15-16,21H,11,14,17H2,1-4H3,(H2,35,40);3*6H,5,7H2,1-4H3;4H,5H2,1-3H3,(H,16,17);4H2,1-3H3;2-3H2,1H3;1H4/p+3/t21-;;;;;;;/m1......./s1.

What are the key properties of 5-[2-[(2R)-5-(3-tert-butyl-5-methylpyrazol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[5-tert-butyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]acetic acid;ethyl 2-bromoacetate;bis(ethyl 2-[5-tert-butyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]acetate);ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione?

5-[2-[(2R)-5-(3-tert-butyl-5-methylpyrazol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[5-tert-butyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]acetic acid;ethyl 2-bromoacetate;bis(ethyl 2-[5-tert-butyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]acetate);ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione has a molecular weight of 2015.89 g/mol, XLogP of 18.59, 24 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2R)-5-(3-tert-butyl-5-methylpyrazol-1-yl)-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;2-[5-tert-butyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]acetic acid;ethyl 2-bromoacetate;bis(ethyl 2-[5-tert-butyl-3-(trifluoromethyl)-1H-pyrazol-2-ium-2-yl]acetate);ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione is sourced from PubChem (CID 159580336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).