2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;oxolane

C58H70F12N8O7 — CID 159302637

IUPAC2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;oxolane
SMILESC.C1CCOC1.CC(C)(C)c1cc(C(F)(F)F)nn1CC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1.CC(C)(C)c1cc(C(F)(F)F)nn1CC(=O)O.CCOC(=O)Cn1nc(C(F)(F)F)cc1C(C)(C)C
InChIInChI=1S/C31H28F6N4O2.C12H17F3N2O2.C10H13F3N2O2.C4H8O.CH4/c1-30(2,3)27-15-26(31(35,36)37)40-41(27)16-22(42)12-19(9-17-10-20(32)14-21(33)11-17)28-23(5-4-8-39-28)18-6-7-25(34)24(13-18)29(38)43;1-5-19-10(18)7-17-9(11(2,3)4)6-8(16-17)12(13,14)15;1-9(2,3)7-4-6(10(11,12)13)14-15(7)5-8(16)17;1-2-4-5-3-1;/h4-8,10-11,13-15,19H,9,12,16H2,1-3H3,(H2,38,43);6H,5,7H2,1-4H3;4H,5H2,1-3H3,(H,16,17);1-4H2;1H4/t19-;;;;/m1..../s1
InChIKeyLBNITMAUTIJCCA-MXFMKSRJSA-N
MW1219.22 g/mol
LogP13.24
Rot. Bonds14

About 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;oxolane

2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;oxolane (PubChem CID 159302637) has the molecular formula C58H70F12N8O7 and a molecular weight of 1219.22 g/mol. Its IUPAC name is 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;oxolane.

Molecular Properties

Compound Name2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;oxolane
PubChem CID159302637
Molecular FormulaC58H70F12N8O7
Molecular Weight1219.22 g/mol
Exact Mass1218.52
IUPAC Name2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;oxolane
SMILESC.C1CCOC1.CC(C)(C)c1cc(C(F)(F)F)nn1CC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1.CC(C)(C)c1cc(C(F)(F)F)nn1CC(=O)O.CCOC(=O)Cn1nc(C(F)(F)F)cc1C(C)(C)C
InChIInChI=1S/C31H28F6N4O2.C12H17F3N2O2.C10H13F3N2O2.C4H8O.CH4/c1-30(2,3)27-15-26(31(35,36)37)40-41(27)16-22(42)12-19(9-17-10-20(32)14-21(33)11-17)28-23(5-4-8-39-28)18-6-7-25(34)24(13-18)29(38)43;1-5-19-10(18)7-17-9(11(2,3)4)6-8(16-17)12(13,14)15;1-9(2,3)7-4-6(10(11,12)13)14-15(7)5-8(16)17;1-2-4-5-3-1;/h4-8,10-11,13-15,19H,9,12,16H2,1-3H3,(H2,38,43);6H,5,7H2,1-4H3;4H,5H2,1-3H3,(H,16,17);1-4H2;1H4/t19-;;;;/m1..../s1
InChIKeyLBNITMAUTIJCCA-MXFMKSRJSA-N
XLogP13.24
TPSA199.34 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001219.22
LogP ≤ 513.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;oxolane with MolForge

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Related Compounds

5-[2-[2-(3,5-Difluorophenyl)-1-[[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide;prop-1-en-2-ol
CID 144505382
5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[5-ethyl-4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 147312122
5-[2-[(2R)-5-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 147389547
5-[2-[(2R)-5-[4-cyclopropyl-5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 147955667
5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-ethenyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 148551581
5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-(trifluoromethyl)pyrazol-1-yl]heptan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 148632419
5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 148814628
5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 148973118
5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 149203740
tert-butyl 1-[(4R)-4-[3-(3-carbamoyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 149399929
5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[3,5-di(propan-2-yl)pyrazol-1-yl]-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 153119681
2-[3-(difluoromethyl)-5-propan-2-ylpyrazol-1-yl]acetic acid;5-[2-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]pentan-2-yl]-3-pyridinyl]-2-fluorobenzamide
CID 157060825

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;oxolane?
The IUPAC name of 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;oxolane (CID 159302637) is 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;oxolane.
What is the SMILES notation for 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;oxolane?
The canonical SMILES for 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;oxolane is C.C1CCOC1.CC(C)(C)c1cc(C(F)(F)F)nn1CC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(N)=O)c1.CC(C)(C)c1cc(C(F)(F)F)nn1CC(=O)O.CCOC(=O)Cn1nc(C(F)(F)F)cc1C(C)(C)C.
What is the InChIKey of 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;oxolane?
The InChIKey is LBNITMAUTIJCCA-MXFMKSRJSA-N. The full InChI is InChI=1S/C31H28F6N4O2.C12H17F3N2O2.C10H13F3N2O2.C4H8O.CH4/c1-30(2,3)27-15-26(31(35,36)37)40-41(27)16-22(42)12-19(9-17-10-20(32)14-21(33)11-17)28-23(5-4-8-39-28)18-6-7-25(34)24(13-18)29(38)43;1-5-19-10(18)7-17-9(11(2,3)4)6-8(16-17)12(13,14)15;1-9(2,3)7-4-6(10(11,12)13)14-15(7)5-8(16)17;1-2-4-5-3-1;/h4-8,10-11,13-15,19H,9,12,16H2,1-3H3,(H2,38,43);6H,5,7H2,1-4H3;4H,5H2,1-3H3,(H,16,17);1-4H2;1H4/t19-;;;;/m1..../s1.
What are the key properties of 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;oxolane?
2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;oxolane has a molecular weight of 1219.22 g/mol, XLogP of 13.24, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;5-[2-[(2R)-5-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluorobenzamide;ethyl 2-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]acetate;methane;oxolane is sourced from PubChem (CID 159302637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).