3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide

C23H24F3N4O6PS — CID 156817086

IUPAC3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
SMILESCCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C(F)(F)F)cc3)cnc2N)cc1)OCC
InChIInChI=1S/C23H24F3N4O6PS/c1-3-35-37(32,36-4-2)14-38(33,34)18-11-9-17(10-12-18)29-22(31)20-21(27)28-13-19(30-20)15-5-7-16(8-6-15)23(24,25)26/h5-13H,3-4,14H2,1-2H3,(H2,27,28)(H,29,31)
InChIKeyUGPHRUKQQJFXLC-UHFFFAOYSA-N
MW572.50 g/mol
LogP4.99
Rot. Bonds10

About 3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide

3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide (PubChem CID 156817086) has the molecular formula C23H24F3N4O6PS and a molecular weight of 572.50 g/mol. Its IUPAC name is 3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
PubChem CID156817086
Molecular FormulaC23H24F3N4O6PS
Molecular Weight572.50 g/mol
Exact Mass572.11
IUPAC Name3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
SMILESCCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C(F)(F)F)cc3)cnc2N)cc1)OCC
InChIInChI=1S/C23H24F3N4O6PS/c1-3-35-37(32,36-4-2)14-38(33,34)18-11-9-17(10-12-18)29-22(31)20-21(27)28-13-19(30-20)15-5-7-16(8-6-15)23(24,25)26/h5-13H,3-4,14H2,1-2H3,(H2,27,28)(H,29,31)
InChIKeyUGPHRUKQQJFXLC-UHFFFAOYSA-N
XLogP4.99
TPSA150.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.50
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide (CID 156817086) is 3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide is CCOP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C(F)(F)F)cc3)cnc2N)cc1)OCC.
What is the InChIKey of 3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?
The InChIKey is UGPHRUKQQJFXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N4O6PS/c1-3-35-37(32,36-4-2)14-38(33,34)18-11-9-17(10-12-18)29-22(31)20-21(27)28-13-19(30-20)15-5-7-16(8-6-15)23(24,25)26/h5-13H,3-4,14H2,1-2H3,(H2,27,28)(H,29,31).
What are the key properties of 3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?
3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide has a molecular weight of 572.50 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(diethoxyphosphorylmethylsulfonyl)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 156817086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).