2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide

C18H12F2N7O3S+ — CID 53296228

IUPAC2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
SMILESC[n+]1[nH]oc(=O)c1-c1c(C#N)c(N)nc(SCC(=O)Nc2ccc(F)c(F)c2)c1C#N
InChIInChI=1S/C18H11F2N7O3S/c1-27-15(18(29)30-26-27)14-9(5-21)16(23)25-17(10(14)6-22)31-7-13(28)24-8-2-3-11(19)12(20)4-8/h2-4H,7H2,1H3,(H3-,23,24,25,26,28,29)/p+1
InChIKeyHVHOHKNQQJTSGY-UHFFFAOYSA-O
MW444.40 g/mol
LogP1.19
Rot. Bonds5

About 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide

2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide (PubChem CID 53296228) has the molecular formula C18H12F2N7O3S+ and a molecular weight of 444.40 g/mol. Its IUPAC name is 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
PubChem CID53296228
Molecular FormulaC18H12F2N7O3S+
Molecular Weight444.40 g/mol
Exact Mass444.07
IUPAC Name2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide
SMILESC[n+]1[nH]oc(=O)c1-c1c(C#N)c(N)nc(SCC(=O)Nc2ccc(F)c(F)c2)c1C#N
InChIInChI=1S/C18H11F2N7O3S/c1-27-15(18(29)30-26-27)14-9(5-21)16(23)25-17(10(14)6-22)31-7-13(28)24-8-2-3-11(19)12(20)4-8/h2-4H,7H2,1H3,(H3-,23,24,25,26,28,29)/p+1
InChIKeyHVHOHKNQQJTSGY-UHFFFAOYSA-O
XLogP1.19
TPSA165.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide with MolForge

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Related Compounds

butyl 4-[[2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
CID 53296316
2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 53296210
2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-naphthalen-2-ylpropanamide
CID 53295535
2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(4-iodophenyl)propanamide
CID 53295475
4-[2-amino-6-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
CID 53296199
4-[2-amino-6-[2-(3-carboxyanilino)-2-oxoethyl]sulfanyl-3,5-dicyano-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
CID 53296221
4-[2-amino-3,5-dicyano-6-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-pyridinyl]-3-methyloxadiazol-3-ium-5-olate
CID 53296371
N-(4-acetylphenyl)-2-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanyl]acetamide
CID 23007666
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 1285620
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1243855
3,6-diamino-5-cyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-N-naphthalen-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 53295911
2-[(6-amino-3,5-dicyano-4-methyl-2-pyridinyl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 23007649

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
The IUPAC name of 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide (CID 53296228) is 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide is C[n+]1[nH]oc(=O)c1-c1c(C#N)c(N)nc(SCC(=O)Nc2ccc(F)c(F)c2)c1C#N.
What is the InChIKey of 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
The InChIKey is HVHOHKNQQJTSGY-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H11F2N7O3S/c1-27-15(18(29)30-26-27)14-9(5-21)16(23)25-17(10(14)6-22)31-7-13(28)24-8-2-3-11(19)12(20)4-8/h2-4H,7H2,1H3,(H3-,23,24,25,26,28,29)/p+1.
What are the key properties of 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide?
2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide has a molecular weight of 444.40 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-3,5-dicyano-4-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-pyridinyl]sulfanyl]-N-(3,4-difluorophenyl)acetamide is sourced from PubChem (CID 53296228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).