5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(2,5-dimethylindazol-6-yl)thiophene-2-carboxamide;2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C46H42BBrF4N6O4S2 — CID 160992973

IUPAC5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(2,5-dimethylindazol-6-yl)thiophene-2-carboxamide;2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCc1cc2cn(C)nc2cc1-c1ccc(C(=O)Nc2c(F)cccc2F)s1.Cc1cc2cn(C)nc2cc1B1OC(C)(C)C(C)(C)O1.O=C(Nc1c(F)cccc1F)c1ccc(Br)s1
InChIInChI=1S/C20H15F2N3OS.C15H21BN2O2.C11H6BrF2NOS/c1-11-8-12-10-25(2)24-16(12)9-13(11)17-6-7-18(27-17)20(26)23-19-14(21)4-3-5-15(19)22;1-10-7-11-9-18(6)17-13(11)8-12(10)16-19-14(2,3)15(4,5)20-16;12-9-5-4-8(17-9)11(16)15-10-6(13)2-1-3-7(10)14/h3-10H,1-2H3,(H,23,26);7-9H,1-6H3;1-5H,(H,15,16)
InChIKeyTUWPQKMMKYJCCA-UHFFFAOYSA-N
MW973.72 g/mol
LogP11.36
Rot. Bonds6

About 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(2,5-dimethylindazol-6-yl)thiophene-2-carboxamide;2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(2,5-dimethylindazol-6-yl)thiophene-2-carboxamide;2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 160992973) has the molecular formula C46H42BBrF4N6O4S2 and a molecular weight of 973.72 g/mol. Its IUPAC name is 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(2,5-dimethylindazol-6-yl)thiophene-2-carboxamide;2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(2,5-dimethylindazol-6-yl)thiophene-2-carboxamide;2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID160992973
Molecular FormulaC46H42BBrF4N6O4S2
Molecular Weight973.72 g/mol
Exact Mass972.19
IUPAC Name5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(2,5-dimethylindazol-6-yl)thiophene-2-carboxamide;2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCc1cc2cn(C)nc2cc1-c1ccc(C(=O)Nc2c(F)cccc2F)s1.Cc1cc2cn(C)nc2cc1B1OC(C)(C)C(C)(C)O1.O=C(Nc1c(F)cccc1F)c1ccc(Br)s1
InChIInChI=1S/C20H15F2N3OS.C15H21BN2O2.C11H6BrF2NOS/c1-11-8-12-10-25(2)24-16(12)9-13(11)17-6-7-18(27-17)20(26)23-19-14(21)4-3-5-15(19)22;1-10-7-11-9-18(6)17-13(11)8-12(10)16-19-14(2,3)15(4,5)20-16;12-9-5-4-8(17-9)11(16)15-10-6(13)2-1-3-7(10)14/h3-10H,1-2H3,(H,23,26);7-9H,1-6H3;1-5H,(H,15,16)
InChIKeyTUWPQKMMKYJCCA-UHFFFAOYSA-N
XLogP11.36
TPSA112.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.72
LogP ≤ 511.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(2,5-dimethylindazol-6-yl)thiophene-2-carboxamide;2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(2,5-dimethylindazol-6-yl)thiophene-2-carboxamide;2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 160992973) is 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(2,5-dimethylindazol-6-yl)thiophene-2-carboxamide;2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(2,5-dimethylindazol-6-yl)thiophene-2-carboxamide;2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(2,5-dimethylindazol-6-yl)thiophene-2-carboxamide;2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is Cc1cc2cn(C)nc2cc1-c1ccc(C(=O)Nc2c(F)cccc2F)s1.Cc1cc2cn(C)nc2cc1B1OC(C)(C)C(C)(C)O1.O=C(Nc1c(F)cccc1F)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(2,5-dimethylindazol-6-yl)thiophene-2-carboxamide;2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is TUWPQKMMKYJCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3OS.C15H21BN2O2.C11H6BrF2NOS/c1-11-8-12-10-25(2)24-16(12)9-13(11)17-6-7-18(27-17)20(26)23-19-14(21)4-3-5-15(19)22;1-10-7-11-9-18(6)17-13(11)8-12(10)16-19-14(2,3)15(4,5)20-16;12-9-5-4-8(17-9)11(16)15-10-6(13)2-1-3-7(10)14/h3-10H,1-2H3,(H,23,26);7-9H,1-6H3;1-5H,(H,15,16).
What are the key properties of 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(2,5-dimethylindazol-6-yl)thiophene-2-carboxamide;2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(2,5-dimethylindazol-6-yl)thiophene-2-carboxamide;2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 973.72 g/mol, XLogP of 11.36, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-(2,5-dimethylindazol-6-yl)thiophene-2-carboxamide;2,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 160992973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).