2-[(4-fluorophenyl)methylsulfanyl]-N-[3-(pyridine-4-carbonylamino)phenyl]pyridine-3-carboxamide

C25H19FN4O2S — CID 55760593

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-N-[3-(pyridine-4-carbonylamino)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1cccc(NC(=O)c2cccnc2SCc2ccc(F)cc2)c1)c1ccncc1
InChIInChI=1S/C25H19FN4O2S/c26-19-8-6-17(7-9-19)16-33-25-22(5-2-12-28-25)24(32)30-21-4-1-3-20(15-21)29-23(31)18-10-13-27-14-11-18/h1-15H,16H2,(H,29,31)(H,30,32)
InChIKeyVIBSIBCXXRGXEC-UHFFFAOYSA-N
MW458.52 g/mol
LogP5.41
Rot. Bonds7

About 2-[(4-fluorophenyl)methylsulfanyl]-N-[3-(pyridine-4-carbonylamino)phenyl]pyridine-3-carboxamide

2-[(4-fluorophenyl)methylsulfanyl]-N-[3-(pyridine-4-carbonylamino)phenyl]pyridine-3-carboxamide (PubChem CID 55760593) has the molecular formula C25H19FN4O2S and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-N-[3-(pyridine-4-carbonylamino)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-N-[3-(pyridine-4-carbonylamino)phenyl]pyridine-3-carboxamide
PubChem CID55760593
Molecular FormulaC25H19FN4O2S
Molecular Weight458.52 g/mol
Exact Mass458.12
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-N-[3-(pyridine-4-carbonylamino)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1cccc(NC(=O)c2cccnc2SCc2ccc(F)cc2)c1)c1ccncc1
InChIInChI=1S/C25H19FN4O2S/c26-19-8-6-17(7-9-19)16-33-25-22(5-2-12-28-25)24(32)30-21-4-1-3-20(15-21)29-23(31)18-10-13-27-14-11-18/h1-15H,16H2,(H,29,31)(H,30,32)
InChIKeyVIBSIBCXXRGXEC-UHFFFAOYSA-N
XLogP5.41
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-N-[3-(1,3-thiazol-2-yl)phenyl]pyridine-3-carboxamide
CID 55990597
N-(3-phenoxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 23093756
N-(3-propan-2-yloxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 23093989
2-[(4-fluorophenyl)methylsulfanyl]-N-(3-methyl-2H-indazol-6-yl)pyridine-3-carboxamide
CID 75397989
N-(5-acetamido-2-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55917121
2-phenylsulfanyl-N-[3-(pyridine-4-carbonylamino)phenyl]pyridine-3-carboxamide
CID 39677967
2-[(4-fluorophenyl)methylsulfanyl]-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]pyridine-3-carboxamide
CID 55760209
2-[(4-fluorophenyl)methylsulfanyl]-N-(5-methyl-2-pyridinyl)pyridine-3-carboxamide
CID 60543467
2-(pyridin-4-ylmethylsulfanyl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyridine-3-carboxamide
CID 23093814
N-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 75468300
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55757903
2-[(3-bromophenyl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 16719157

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-N-[3-(pyridine-4-carbonylamino)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-N-[3-(pyridine-4-carbonylamino)phenyl]pyridine-3-carboxamide (CID 55760593) is 2-[(4-fluorophenyl)methylsulfanyl]-N-[3-(pyridine-4-carbonylamino)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-N-[3-(pyridine-4-carbonylamino)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-N-[3-(pyridine-4-carbonylamino)phenyl]pyridine-3-carboxamide is O=C(Nc1cccc(NC(=O)c2cccnc2SCc2ccc(F)cc2)c1)c1ccncc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-N-[3-(pyridine-4-carbonylamino)phenyl]pyridine-3-carboxamide?
The InChIKey is VIBSIBCXXRGXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O2S/c26-19-8-6-17(7-9-19)16-33-25-22(5-2-12-28-25)24(32)30-21-4-1-3-20(15-21)29-23(31)18-10-13-27-14-11-18/h1-15H,16H2,(H,29,31)(H,30,32).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-N-[3-(pyridine-4-carbonylamino)phenyl]pyridine-3-carboxamide?
2-[(4-fluorophenyl)methylsulfanyl]-N-[3-(pyridine-4-carbonylamino)phenyl]pyridine-3-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-N-[3-(pyridine-4-carbonylamino)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 55760593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).