6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide

C20H14BrFN2O2S — CID 91937266

IUPAC6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
SMILESO=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1cccc(Br)c1
InChIInChI=1S/C20H14BrFN2O2S/c21-15-3-1-2-13(10-15)18(25)12-27-19-9-4-14(11-23-19)20(26)24-17-7-5-16(22)6-8-17/h1-11H,12H2,(H,24,26)
InChIKeyXQZJRZRMHCEGJH-UHFFFAOYSA-N
MW445.31 g/mol
LogP5.21
Rot. Bonds6

About 6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide

6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide (PubChem CID 91937266) has the molecular formula C20H14BrFN2O2S and a molecular weight of 445.31 g/mol. Its IUPAC name is 6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
PubChem CID91937266
Molecular FormulaC20H14BrFN2O2S
Molecular Weight445.31 g/mol
Exact Mass443.99
IUPAC Name6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
SMILESO=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1cccc(Br)c1
InChIInChI=1S/C20H14BrFN2O2S/c21-15-3-1-2-13(10-15)18(25)12-27-19-9-4-14(11-23-19)20(26)24-17-7-5-16(22)6-8-17/h1-11H,12H2,(H,24,26)
InChIKeyXQZJRZRMHCEGJH-UHFFFAOYSA-N
XLogP5.21
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.31
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 91937265
6-[2-(1-benzothiophen-5-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 91937301
6-[2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 91937328
N-(4-fluorophenyl)-6-[2-(4-morpholin-4-ylphenyl)-2-oxoethyl]sulfanylpyridine-3-carboxamide
CID 91937276
N-(4-fluorophenyl)-6-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxamide
CID 15980915
N-(4-fluorophenyl)-6-[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl]sulfanylpyridine-3-carboxamide
CID 91937305
N-(4-fluorophenyl)-6-(2-phenoxyethylsulfanyl)pyridine-3-carboxamide
CID 46896585
6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 46262434
3-bromo-N-[2-(4-fluorophenyl)benzotriazol-5-yl]benzamide
CID 1362333
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylsulfanyl)-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 46896263
N-(4-fluorophenyl)-6-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]pyridine-3-carboxamide
CID 46897731
6-[[1-(benzenesulfonyl)indol-2-yl]methylsulfanyl]-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 46896683

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide?
The IUPAC name of 6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide (CID 91937266) is 6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide is O=C(CSc1ccc(C(=O)Nc2ccc(F)cc2)cn1)c1cccc(Br)c1.
What is the InChIKey of 6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide?
The InChIKey is XQZJRZRMHCEGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrFN2O2S/c21-15-3-1-2-13(10-15)18(25)12-27-19-9-4-14(11-23-19)20(26)24-17-7-5-16(22)6-8-17/h1-11H,12H2,(H,24,26).
What are the key properties of 6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide?
6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide has a molecular weight of 445.31 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 91937266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).