N-[3-(4-bromoanilino)-3-oxopropyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide

C22H19BrFN3O2S — CID 55979342

IUPACN-[3-(4-bromoanilino)-3-oxopropyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
SMILESO=C(CCNC(=O)c1cccnc1SCc1ccc(F)cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C22H19BrFN3O2S/c23-16-5-9-18(10-6-16)27-20(28)11-13-25-21(29)19-2-1-12-26-22(19)30-14-15-3-7-17(24)8-4-15/h1-10,12H,11,13-14H2,(H,25,29)(H,27,28)
InChIKeySHDYXEAPPQLNKE-UHFFFAOYSA-N
MW488.38 g/mol
LogP5.03
Rot. Bonds8

About N-[3-(4-bromoanilino)-3-oxopropyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide

N-[3-(4-bromoanilino)-3-oxopropyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide (PubChem CID 55979342) has the molecular formula C22H19BrFN3O2S and a molecular weight of 488.38 g/mol. Its IUPAC name is N-[3-(4-bromoanilino)-3-oxopropyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-bromoanilino)-3-oxopropyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
PubChem CID55979342
Molecular FormulaC22H19BrFN3O2S
Molecular Weight488.38 g/mol
Exact Mass487.04
IUPAC NameN-[3-(4-bromoanilino)-3-oxopropyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
SMILESO=C(CCNC(=O)c1cccnc1SCc1ccc(F)cc1)Nc1ccc(Br)cc1
InChIInChI=1S/C22H19BrFN3O2S/c23-16-5-9-18(10-6-16)27-20(28)11-13-25-21(29)19-2-1-12-26-22(19)30-14-15-3-7-17(24)8-4-15/h1-10,12H,11,13-14H2,(H,25,29)(H,27,28)
InChIKeySHDYXEAPPQLNKE-UHFFFAOYSA-N
XLogP5.03
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.38
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]pyridine-3-carboxamide
CID 55760209
2-[(3-bromophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 16719157
N-[3-[benzyl(methyl)amino]propyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55756710
2-[(4-fluorophenyl)methylsulfanyl]-N-[3-(pyridine-4-carbonylamino)phenyl]pyridine-3-carboxamide
CID 55760593
2-[(4-fluorophenyl)methylsulfanyl]-N-(5-methyl-2-pyridinyl)pyridine-3-carboxamide
CID 60543467
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55757903
N-(5-acetamido-2-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55917121
2-[(4-fluorophenyl)methylsulfanyl]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyridine-3-carboxamide
CID 55760131
2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-2-phenylethyl)pyridine-3-carboxamide
CID 60543648
N-(4-bromophenyl)-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021254
2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methyl-2H-indazol-6-yl)pyridine-3-carboxamide
CID 75397989
potassium 2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 72703544

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromoanilino)-3-oxopropyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-[3-(4-bromoanilino)-3-oxopropyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide (CID 55979342) is N-[3-(4-bromoanilino)-3-oxopropyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(4-bromoanilino)-3-oxopropyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-(4-bromoanilino)-3-oxopropyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide is O=C(CCNC(=O)c1cccnc1SCc1ccc(F)cc1)Nc1ccc(Br)cc1.
What is the InChIKey of N-[3-(4-bromoanilino)-3-oxopropyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?
The InChIKey is SHDYXEAPPQLNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrFN3O2S/c23-16-5-9-18(10-6-16)27-20(28)11-13-25-21(29)19-2-1-12-26-22(19)30-14-15-3-7-17(24)8-4-15/h1-10,12H,11,13-14H2,(H,25,29)(H,27,28).
What are the key properties of N-[3-(4-bromoanilino)-3-oxopropyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?
N-[3-(4-bromoanilino)-3-oxopropyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 488.38 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromoanilino)-3-oxopropyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 55979342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).