N-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide

C21H21FN4OS — CID 75468300

IUPACN-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
SMILESCN(C)Cc1ccnc(NC(=O)c2cccnc2SCc2ccc(F)cc2)c1
InChIInChI=1S/C21H21FN4OS/c1-26(2)13-16-9-11-23-19(12-16)25-20(27)18-4-3-10-24-21(18)28-14-15-5-7-17(22)8-6-15/h3-12H,13-14H2,1-2H3,(H,23,25,27)
InChIKeyBYHKBIFUWMWAQE-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.22
Rot. Bonds7

About N-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide

N-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide (PubChem CID 75468300) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
PubChem CID75468300
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC NameN-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
SMILESCN(C)Cc1ccnc(NC(=O)c2cccnc2SCc2ccc(F)cc2)c1
InChIInChI=1S/C21H21FN4OS/c1-26(2)13-16-9-11-23-19(12-16)25-20(27)18-4-3-10-24-21(18)28-14-15-5-7-17(22)8-6-15/h3-12H,13-14H2,1-2H3,(H,23,25,27)
InChIKeyBYHKBIFUWMWAQE-UHFFFAOYSA-N
XLogP4.22
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-N-(5-methyl-2-pyridinyl)pyridine-3-carboxamide
CID 60543467
N-(4-chlorophenyl)-2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
CID 23150982
2-[(4-fluorophenyl)methylsulfanyl]-N-[3-(pyridine-4-carbonylamino)phenyl]pyridine-3-carboxamide
CID 55760593
N-[3-[benzyl(methyl)amino]propyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55756710
N-(5-acetamido-2-chlorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55917121
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55757903
2-[(4-fluorophenyl)methylsulfanyl]-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]pyridine-3-carboxamide
CID 55760209
2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide
CID 11166118
2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-chlorophenyl)pyridine-3-carboxamide
CID 23151116
2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 11466748
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 55761876
2-[(4-fluorophenyl)methylsulfanyl]-N-[3-(1,3-thiazol-2-yl)phenyl]pyridine-3-carboxamide
CID 55990597

Frequently Asked Questions

What is the IUPAC name of N-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide (CID 75468300) is N-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide is CN(C)Cc1ccnc(NC(=O)c2cccnc2SCc2ccc(F)cc2)c1.
What is the InChIKey of N-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?
The InChIKey is BYHKBIFUWMWAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c1-26(2)13-16-9-11-23-19(12-16)25-20(27)18-4-3-10-24-21(18)28-14-15-5-7-17(22)8-6-15/h3-12H,13-14H2,1-2H3,(H,23,25,27).
What are the key properties of N-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide?
N-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-[(4-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 75468300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).