bis((2,2-difluorocyclopropyl) 4-methylbenzenesulfonate);ethenyl 4-methylbenzenesulfonate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-(2,2-difluorocyclopropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-(1H-indol-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;4-methylbenzenesulfonyl chloride;trimethylsilyl 2,2-difluoro-2-fluorosulfonylacetate

C120H117ClF11N17O21S5Si — CID 162008065

About bis((2,2-difluorocyclopropyl) 4-methylbenzenesulfonate);ethenyl 4-methylbenzenesulfonate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-(2,2-difluorocyclopropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-(1H-indol-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;4-methylbenzenesulfonyl chloride;trimethylsilyl 2,2-difluoro-2-fluorosulfonylacetate

bis((2,2-difluorocyclopropyl) 4-methylbenzenesulfonate);ethenyl 4-methylbenzenesulfonate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-(2,2-difluorocyclopropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-(1H-indol-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;4-methylbenzenesulfonyl chloride;trimethylsilyl 2,2-difluoro-2-fluorosulfonylacetate (PubChem CID 162008065) has the molecular formula C120H117ClF11N17O21S5Si and a molecular weight of 2566.21 g/mol. Its IUPAC name is bis((2,2-difluorocyclopropyl) 4-methylbenzenesulfonate);ethenyl 4-methylbenzenesulfonate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-(2,2-difluorocyclopropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-(1H-indol-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;4-methylbenzenesulfonyl chloride;trimethylsilyl 2,2-difluoro-2-fluorosulfonylacetate.

Molecular Properties

• Compound Name: bis((2,2-difluorocyclopropyl) 4-methylbenzenesulfonate);ethenyl 4-methylbenzenesulfonate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-(2,2-difluorocyclopropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-(1H-indol-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;4-methylbenzenesulfonyl chloride;trimethylsilyl 2,2-difluoro-2-fluorosulfonylacetate
• PubChem CID: 162008065
• Molecular Formula: C120H117ClF11N17O21S5Si
• Molecular Weight: 2566.21 g/mol
• Exact Mass: 2563.65
• IUPAC Name: bis((2,2-difluorocyclopropyl) 4-methylbenzenesulfonate);ethenyl 4-methylbenzenesulfonate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-(2,2-difluorocyclopropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-(1H-indol-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;4-methylbenzenesulfonyl chloride;trimethylsilyl 2,2-difluoro-2-fluorosulfonylacetate
• SMILES: C=COS(=O)(=O)c1ccc(C)cc1.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ccccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C4CC4(F)F)c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C4CC4(F)F)c4ncccc34)nc12.C[Si](C)(C)OC(=O)C(F)(F)S(=O)(=O)F.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OC2CC2(F)F)cc1.Cc1ccc(S(=O)(=O)OC2CC2(F)F)cc1
• InChI: InChI=1S/2C27H24F2N6O2.C25H23N5O2.2C10H10F2O3S.C9H10O3S.C7H7ClO2S.C5H9F3O4SSi/c2*1-3-37-26(36)19-14-31-35-23(33(2)15-17-8-5-4-6-9-17)12-21(32-25(19)35)20-16-34(22-13-27(22,28)29)24-18(20)10-7-11-30-24;1-3-32-25(31)20-15-27-30-23(29(2)16-17-9-5-4-6-10-17)13-22(28-24(20)30)19-14-26-21-12-8-7-11-18(19)21;2*1-7-2-4-8(5-3-7)16(13,14)15-9-6-10(9,11)12;1-3-12-13(10,11)9-6-4-8(2)5-7-9;1-6-2-4-7(5-3-6)11(8,9)10;1-14(2,3)12-4(9)5(6,7)13(8,10)11/h2*4-12,14,16,22H,3,13,15H2,1-2H3;4-15,26H,3,16H2,1-2H3;2*2-5,9H,6H2,1H3;3-7H,1H2,2H3;2-5H,1H3;1-3H3
• InChIKey: YTCIWYQIAGTZMD-UHFFFAOYSA-N
• XLogP: 24.21
• TPSA: 455.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 37
• Rotatable Bonds: 33
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2566.21
LogP ≤ 5	24.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((2,2-difluorocyclopropyl) 4-methylbenzenesulfonate);ethenyl 4-methylbenzenesulfonate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-(2,2-difluorocyclopropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-(1H-indol-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;4-methylbenzenesulfonyl chloride;trimethylsilyl 2,2-difluoro-2-fluorosulfonylacetate?

The IUPAC name of bis((2,2-difluorocyclopropyl) 4-methylbenzenesulfonate);ethenyl 4-methylbenzenesulfonate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-(2,2-difluorocyclopropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-(1H-indol-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;4-methylbenzenesulfonyl chloride;trimethylsilyl 2,2-difluoro-2-fluorosulfonylacetate (CID 162008065) is bis((2,2-difluorocyclopropyl) 4-methylbenzenesulfonate);ethenyl 4-methylbenzenesulfonate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-(2,2-difluorocyclopropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-(1H-indol-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;4-methylbenzenesulfonyl chloride;trimethylsilyl 2,2-difluoro-2-fluorosulfonylacetate.

What is the SMILES notation for bis((2,2-difluorocyclopropyl) 4-methylbenzenesulfonate);ethenyl 4-methylbenzenesulfonate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-(2,2-difluorocyclopropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-(1H-indol-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;4-methylbenzenesulfonyl chloride;trimethylsilyl 2,2-difluoro-2-fluorosulfonylacetate?

The canonical SMILES for bis((2,2-difluorocyclopropyl) 4-methylbenzenesulfonate);ethenyl 4-methylbenzenesulfonate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-(2,2-difluorocyclopropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-(1H-indol-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;4-methylbenzenesulfonyl chloride;trimethylsilyl 2,2-difluoro-2-fluorosulfonylacetate is C=COS(=O)(=O)c1ccc(C)cc1.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ccccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C4CC4(F)F)c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C4CC4(F)F)c4ncccc34)nc12.C[Si](C)(C)OC(=O)C(F)(F)S(=O)(=O)F.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OC2CC2(F)F)cc1.Cc1ccc(S(=O)(=O)OC2CC2(F)F)cc1.

What is the InChIKey of bis((2,2-difluorocyclopropyl) 4-methylbenzenesulfonate);ethenyl 4-methylbenzenesulfonate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-(2,2-difluorocyclopropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-(1H-indol-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;4-methylbenzenesulfonyl chloride;trimethylsilyl 2,2-difluoro-2-fluorosulfonylacetate?

The InChIKey is YTCIWYQIAGTZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H24F2N6O2.C25H23N5O2.2C10H10F2O3S.C9H10O3S.C7H7ClO2S.C5H9F3O4SSi/c2*1-3-37-26(36)19-14-31-35-23(33(2)15-17-8-5-4-6-9-17)12-21(32-25(19)35)20-16-34(22-13-27(22,28)29)24-18(20)10-7-11-30-24;1-3-32-25(31)20-15-27-30-23(29(2)16-17-9-5-4-6-10-17)13-22(28-24(20)30)19-14-26-21-12-8-7-11-18(19)21;2*1-7-2-4-8(5-3-7)16(13,14)15-9-6-10(9,11)12;1-3-12-13(10,11)9-6-4-8(2)5-7-9;1-6-2-4-7(5-3-6)11(8,9)10;1-14(2,3)12-4(9)5(6,7)13(8,10)11/h2*4-12,14,16,22H,3,13,15H2,1-2H3;4-15,26H,3,16H2,1-2H3;2*2-5,9H,6H2,1H3;3-7H,1H2,2H3;2-5H,1H3;1-3H3.

What are the key properties of bis((2,2-difluorocyclopropyl) 4-methylbenzenesulfonate);ethenyl 4-methylbenzenesulfonate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-(2,2-difluorocyclopropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-(1H-indol-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;4-methylbenzenesulfonyl chloride;trimethylsilyl 2,2-difluoro-2-fluorosulfonylacetate?

bis((2,2-difluorocyclopropyl) 4-methylbenzenesulfonate);ethenyl 4-methylbenzenesulfonate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-(2,2-difluorocyclopropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-(1H-indol-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;4-methylbenzenesulfonyl chloride;trimethylsilyl 2,2-difluoro-2-fluorosulfonylacetate has a molecular weight of 2566.21 g/mol, XLogP of 24.21, 33 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2,2-difluorocyclopropyl) 4-methylbenzenesulfonate);ethenyl 4-methylbenzenesulfonate;bis(ethyl 7-[benzyl(methyl)amino]-5-[1-(2,2-difluorocyclopropyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-(1H-indol-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;4-methylbenzenesulfonyl chloride;trimethylsilyl 2,2-difluoro-2-fluorosulfonylacetate is sourced from PubChem (CID 162008065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).