5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]thiophene-2-carboxamide;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid

C42H30BBrF6N6O4S2 — CID 159352305

IUPAC5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]thiophene-2-carboxamide;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid
SMILESCn1nc(-c2ccccc2F)cc1-c1ccc(C(=O)Nc2c(F)cccc2F)s1.Cn1nc(-c2ccccc2F)cc1B(O)O.O=C(Nc1c(F)cccc1F)c1ccc(Br)s1
InChIInChI=1S/C21H14F3N3OS.C11H6BrF2NOS.C10H10BFN2O2/c1-27-17(11-16(26-27)12-5-2-3-6-13(12)22)18-9-10-19(29-18)21(28)25-20-14(23)7-4-8-15(20)24;12-9-5-4-8(17-9)11(16)15-10-6(13)2-1-3-7(10)14;1-14-10(11(15)16)6-9(13-14)7-4-2-3-5-8(7)12/h2-11H,1H3,(H,25,28);1-5H,(H,15,16);2-6,15-16H,1H3
InChIKeyLHMBFAZMSDABNG-UHFFFAOYSA-N
MW951.58 g/mol
LogP9.43
Rot. Bonds8

About 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]thiophene-2-carboxamide;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid

5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]thiophene-2-carboxamide;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid (PubChem CID 159352305) has the molecular formula C42H30BBrF6N6O4S2 and a molecular weight of 951.58 g/mol. Its IUPAC name is 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]thiophene-2-carboxamide;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid.

Molecular Properties

Compound Name5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]thiophene-2-carboxamide;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid
PubChem CID159352305
Molecular FormulaC42H30BBrF6N6O4S2
Molecular Weight951.58 g/mol
Exact Mass950.10
IUPAC Name5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]thiophene-2-carboxamide;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid
SMILESCn1nc(-c2ccccc2F)cc1-c1ccc(C(=O)Nc2c(F)cccc2F)s1.Cn1nc(-c2ccccc2F)cc1B(O)O.O=C(Nc1c(F)cccc1F)c1ccc(Br)s1
InChIInChI=1S/C21H14F3N3OS.C11H6BrF2NOS.C10H10BFN2O2/c1-27-17(11-16(26-27)12-5-2-3-6-13(12)22)18-9-10-19(29-18)21(28)25-20-14(23)7-4-8-15(20)24;12-9-5-4-8(17-9)11(16)15-10-6(13)2-1-3-7(10)14;1-14-10(11(15)16)6-9(13-14)7-4-2-3-5-8(7)12/h2-11H,1H3,(H,25,28);1-5H,(H,15,16);2-6,15-16H,1H3
InChIKeyLHMBFAZMSDABNG-UHFFFAOYSA-N
XLogP9.43
TPSA134.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.58
LogP ≤ 59.43
H-Bond Donors ≤ 54
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-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]thiophene-2-carboxamide;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid?
The IUPAC name of 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]thiophene-2-carboxamide;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid (CID 159352305) is 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]thiophene-2-carboxamide;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid.
What is the SMILES notation for 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]thiophene-2-carboxamide;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid?
The canonical SMILES for 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]thiophene-2-carboxamide;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid is Cn1nc(-c2ccccc2F)cc1-c1ccc(C(=O)Nc2c(F)cccc2F)s1.Cn1nc(-c2ccccc2F)cc1B(O)O.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-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]thiophene-2-carboxamide;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid?
The InChIKey is LHMBFAZMSDABNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3OS.C11H6BrF2NOS.C10H10BFN2O2/c1-27-17(11-16(26-27)12-5-2-3-6-13(12)22)18-9-10-19(29-18)21(28)25-20-14(23)7-4-8-15(20)24;12-9-5-4-8(17-9)11(16)15-10-6(13)2-1-3-7(10)14;1-14-10(11(15)16)6-9(13-14)7-4-2-3-5-8(7)12/h2-11H,1H3,(H,25,28);1-5H,(H,15,16);2-6,15-16H,1H3.
What are the key properties of 5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]thiophene-2-carboxamide;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid?
5-bromo-N-(2,6-difluorophenyl)thiophene-2-carboxamide;N-(2,6-difluorophenyl)-5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]thiophene-2-carboxamide;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid has a molecular weight of 951.58 g/mol, XLogP of 9.43, 8 rotatable bonds, 4 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-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]thiophene-2-carboxamide;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid is sourced from PubChem (CID 159352305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).