3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(diethoxyphosphanylmethylsulfanyl)phenyl]pyrazine-2-carboxamide

C23H23FN5O3PS — CID 156817244

IUPAC3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(diethoxyphosphanylmethylsulfanyl)phenyl]pyrazine-2-carboxamide
SMILESCCOP(CSc1ccc(NC(=O)c2nc(-c3cc(F)ccc3C#N)cnc2N)cc1)OCC
InChIInChI=1S/C23H23FN5O3PS/c1-3-31-33(32-4-2)14-34-18-9-7-17(8-10-18)28-23(30)21-22(26)27-13-20(29-21)19-11-16(24)6-5-15(19)12-25/h5-11,13H,3-4,14H2,1-2H3,(H2,26,27)(H,28,30)
InChIKeyONLPHXOIRFMGGL-UHFFFAOYSA-N
MW499.51 g/mol
LogP5.42
Rot. Bonds10

About 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(diethoxyphosphanylmethylsulfanyl)phenyl]pyrazine-2-carboxamide

3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(diethoxyphosphanylmethylsulfanyl)phenyl]pyrazine-2-carboxamide (PubChem CID 156817244) has the molecular formula C23H23FN5O3PS and a molecular weight of 499.51 g/mol. Its IUPAC name is 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(diethoxyphosphanylmethylsulfanyl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(diethoxyphosphanylmethylsulfanyl)phenyl]pyrazine-2-carboxamide
PubChem CID156817244
Molecular FormulaC23H23FN5O3PS
Molecular Weight499.51 g/mol
Exact Mass499.12
IUPAC Name3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(diethoxyphosphanylmethylsulfanyl)phenyl]pyrazine-2-carboxamide
SMILESCCOP(CSc1ccc(NC(=O)c2nc(-c3cc(F)ccc3C#N)cnc2N)cc1)OCC
InChIInChI=1S/C23H23FN5O3PS/c1-3-31-33(32-4-2)14-34-18-9-7-17(8-10-18)28-23(30)21-22(26)27-13-20(29-21)19-11-16(24)6-5-15(19)12-25/h5-11,13H,3-4,14H2,1-2H3,(H2,26,27)(H,28,30)
InChIKeyONLPHXOIRFMGGL-UHFFFAOYSA-N
XLogP5.42
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

VE-821
CID 51000408
3-amino-6-(3-(methylsulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 46834572
3-Amino-6-[4-[[2-(dimethylamino)-1-methylethyl]sulfonyl]phenyl]-N-phenyl-2-pyrazinecarboxamide
CID 52915004
3-amino-6-(2-cyanophenyl)-N-phenylpyrazine-2-carboxamide
CID 52937253
3-amino-6-(4-(methylsulfinyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 52937555
3-amino-6-(2-(methylsulfinyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 52937254
3-amino-6-(4-(ethylsulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 52937556
3-amino-6-(4-(isopropylsulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 52937557
3-amino-N-phenyl-6-(4-(propylsulfonyl)phenyl)pyrazine-2-carboxamide
CID 52937558
3-amino-6-(4-(sec-butylsulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 52937559
3-amino-6-(4-(tert-butylsulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide
CID 52937659
6-(4-methylsulfonylphenyl)-N-phenyl-3-(sulfamoylamino)pyrazine-2-carboxamide
CID 121382833

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(diethoxyphosphanylmethylsulfanyl)phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(diethoxyphosphanylmethylsulfanyl)phenyl]pyrazine-2-carboxamide (CID 156817244) is 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(diethoxyphosphanylmethylsulfanyl)phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(diethoxyphosphanylmethylsulfanyl)phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(diethoxyphosphanylmethylsulfanyl)phenyl]pyrazine-2-carboxamide is CCOP(CSc1ccc(NC(=O)c2nc(-c3cc(F)ccc3C#N)cnc2N)cc1)OCC.
What is the InChIKey of 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(diethoxyphosphanylmethylsulfanyl)phenyl]pyrazine-2-carboxamide?
The InChIKey is ONLPHXOIRFMGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN5O3PS/c1-3-31-33(32-4-2)14-34-18-9-7-17(8-10-18)28-23(30)21-22(26)27-13-20(29-21)19-11-16(24)6-5-15(19)12-25/h5-11,13H,3-4,14H2,1-2H3,(H2,26,27)(H,28,30).
What are the key properties of 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(diethoxyphosphanylmethylsulfanyl)phenyl]pyrazine-2-carboxamide?
3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(diethoxyphosphanylmethylsulfanyl)phenyl]pyrazine-2-carboxamide has a molecular weight of 499.51 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(2-cyano-5-fluorophenyl)-N-[4-(diethoxyphosphanylmethylsulfanyl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 156817244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).