N-[3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanesulfonamide

C21H16FN5O2S2 — CID 68605180

IUPACN-[3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(CSc2nc(N)c(C#N)c(-c3ccc(F)cc3)c2C#N)c1
InChIInChI=1S/C21H16FN5O2S2/c1-31(28,29)27-16-4-2-3-13(9-16)12-30-21-18(11-24)19(17(10-23)20(25)26-21)14-5-7-15(22)8-6-14/h2-9,27H,12H2,1H3,(H2,25,26)
InChIKeyUEDYCSRCDNDCLO-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.88
Rot. Bonds6

About N-[3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanesulfonamide

N-[3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanesulfonamide (PubChem CID 68605180) has the molecular formula C21H16FN5O2S2 and a molecular weight of 453.52 g/mol. Its IUPAC name is N-[3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanesulfonamide
PubChem CID68605180
Molecular FormulaC21H16FN5O2S2
Molecular Weight453.52 g/mol
Exact Mass453.07
IUPAC NameN-[3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(CSc2nc(N)c(C#N)c(-c3ccc(F)cc3)c2C#N)c1
InChIInChI=1S/C21H16FN5O2S2/c1-31(28,29)27-16-4-2-3-13(9-16)12-30-21-18(11-24)19(17(10-23)20(25)26-21)14-5-7-15(22)8-6-14/h2-9,27H,12H2,1H3,(H2,25,26)
InChIKeyUEDYCSRCDNDCLO-UHFFFAOYSA-N
XLogP3.88
TPSA132.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanesulfonamide with MolForge

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Related Compounds

N-(4-{[(3,5-dicyano-4-ethyl-6-{methyl[2-(methylamino)ethyl]amino}pyridin-2-yl)sulfanyl]methyl}phenyl)-N-methylmethanesulfonamide
CID 132233147
N-[3-[[6-amino-3,5-dicyano-4-(3,4-difluorophenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanesulfonamide
CID 68606147
2-(6-amino-3,5-dicyano-4-phenylpyridin-2-yl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 1002275
6-Amino-2-(cyanomethylthio)-4-(3-fluorophenyl)pyridine-3,5-dicarbonitrile
CID 1900098
2-Amino-6-(benzylsulfanyl)-4-phenylpyridine-3,5-dicarbonitrile
CID 671896
6-Amino-3-(2'-(cyclopropylsulfonyl)-3-fluoro-[1,1'-biphenyl]-4-yl)picolinonitrile
CID 90313012
US10975056, Example 500
CID 132232608
US10975056, Example 361
CID 132233433
2-Amino-6-(benzylthio)-4-cyclohexylpyridine-3,5-dicarbonitrile
CID 564048
2-Amino-6-((2-aminophenyl)thio)-4-phenylpyridine-3,5-dicarbonitrile
CID 395919
US10975056, Example 458
CID 132232605
US10975056, Example 299
CID 132233112

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanesulfonamide (CID 68605180) is N-[3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(CSc2nc(N)c(C#N)c(-c3ccc(F)cc3)c2C#N)c1.
What is the InChIKey of N-[3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanesulfonamide?
The InChIKey is UEDYCSRCDNDCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O2S2/c1-31(28,29)27-16-4-2-3-13(9-16)12-30-21-18(11-24)19(17(10-23)20(25)26-21)14-5-7-15(22)8-6-14/h2-9,27H,12H2,1H3,(H2,25,26).
What are the key properties of N-[3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanesulfonamide?
N-[3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanesulfonamide has a molecular weight of 453.52 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-amino-3,5-dicyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 68605180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).