cyclopentane-1,3-dione;methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate

C55H52BF6N7O10S2 — CID 167545979

IUPACcyclopentane-1,3-dione;methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(C2CC2)s1.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(N3C(=O)CCC3=O)cc2)c(C2CC2)s1.O=C1CCC(=O)C1
InChIInChI=1S/C26H27BF3N3O4S.C24H19F3N4O4S.C5H6O2/c1-24(2)25(3,4)37-27(36-24)17-10-8-14(9-11-17)19-20(15-6-7-15)38-23(32-19)33-21-18(22(34)35-5)12-16(13-31-21)26(28,29)30;1-35-22(34)16-10-14(24(25,26)27)11-28-21(16)30-23-29-19(20(36-23)13-2-3-13)12-4-6-15(7-5-12)31-17(32)8-9-18(31)33;6-4-1-2-5(7)3-4/h8-13,15H,6-7H2,1-5H3,(H,31,32,33);4-7,10-11,13H,2-3,8-9H2,1H3,(H,28,29,30);1-3H2
InChIKeyBUHBVBDKBJOXPH-UHFFFAOYSA-N
MW1159.99 g/mol
LogP11.52
Rot. Bonds12

About cyclopentane-1,3-dione;methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate

cyclopentane-1,3-dione;methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 167545979) has the molecular formula C55H52BF6N7O10S2 and a molecular weight of 1159.99 g/mol. Its IUPAC name is cyclopentane-1,3-dione;methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namecyclopentane-1,3-dione;methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID167545979
Molecular FormulaC55H52BF6N7O10S2
Molecular Weight1159.99 g/mol
Exact Mass1159.32
IUPAC Namecyclopentane-1,3-dione;methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(C2CC2)s1.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(N3C(=O)CCC3=O)cc2)c(C2CC2)s1.O=C1CCC(=O)C1
InChIInChI=1S/C26H27BF3N3O4S.C24H19F3N4O4S.C5H6O2/c1-24(2)25(3,4)37-27(36-24)17-10-8-14(9-11-17)19-20(15-6-7-15)38-23(32-19)33-21-18(22(34)35-5)12-16(13-31-21)26(28,29)30;1-35-22(34)16-10-14(24(25,26)27)11-28-21(16)30-23-29-19(20(36-23)13-2-3-13)12-4-6-15(7-5-12)31-17(32)8-9-18(31)33;6-4-1-2-5(7)3-4/h8-13,15H,6-7H2,1-5H3,(H,31,32,33);4-7,10-11,13H,2-3,8-9H2,1H3,(H,28,29,30);1-3H2
InChIKeyBUHBVBDKBJOXPH-UHFFFAOYSA-N
XLogP11.52
TPSA218.20 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001159.99
LogP ≤ 511.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze cyclopentane-1,3-dione;methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate with MolForge

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Related Compounds

Methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 156850067
Methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridin-1-ium-3-carboxylate
CID 156850070
2-Bromo-5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazole;methyl 2-amino-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate
CID 167569327
Lithium;2-[[4-[4-(3-carboxypropanoylamino)phenyl]-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[4-(4-bromophenyl)-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;pyrrolidine-2,5-dione;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydroxide
CID 167593393
CID 167615834
CID 167615834
Lithium;2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[5-cyclopropyl-4-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide
CID 167633990
Lithium;2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[5-cyclopropyl-4-(4-thiophen-2-ylphenyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide
CID 167642225
Lithium;2-[[4-[4-(3-carboxypropanoylamino)phenyl]-5-cyclopropyl-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;hydroxide
CID 167700105

Frequently Asked Questions

What is the IUPAC name of cyclopentane-1,3-dione;methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of cyclopentane-1,3-dione;methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate (CID 167545979) is cyclopentane-1,3-dione;methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for cyclopentane-1,3-dione;methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for cyclopentane-1,3-dione;methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(C2CC2)s1.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(N3C(=O)CCC3=O)cc2)c(C2CC2)s1.O=C1CCC(=O)C1.
What is the InChIKey of cyclopentane-1,3-dione;methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is BUHBVBDKBJOXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BF3N3O4S.C24H19F3N4O4S.C5H6O2/c1-24(2)25(3,4)37-27(36-24)17-10-8-14(9-11-17)19-20(15-6-7-15)38-23(32-19)33-21-18(22(34)35-5)12-16(13-31-21)26(28,29)30;1-35-22(34)16-10-14(24(25,26)27)11-28-21(16)30-23-29-19(20(36-23)13-2-3-13)12-4-6-15(7-5-12)31-17(32)8-9-18(31)33;6-4-1-2-5(7)3-4/h8-13,15H,6-7H2,1-5H3,(H,31,32,33);4-7,10-11,13H,2-3,8-9H2,1H3,(H,28,29,30);1-3H2.
What are the key properties of cyclopentane-1,3-dione;methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate?
cyclopentane-1,3-dione;methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 1159.99 g/mol, XLogP of 11.52, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane-1,3-dione;methyl 2-[[5-cyclopropyl-4-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-[[5-cyclopropyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 167545979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).