3-amino-N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide

C22H24FN4O5PS — CID 157102616

IUPAC3-amino-N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide
SMILESCCP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(CF)cc3)cnc2N)cc1)OC
InChIInChI=1S/C22H24FN4O5PS/c1-3-33(29,32-2)14-34(30,31)18-10-8-17(9-11-18)26-22(28)20-21(24)25-13-19(27-20)16-6-4-15(12-23)5-7-16/h4-11,13H,3,12,14H2,1-2H3,(H2,24,25)(H,26,28)
InChIKeyDCJYJHUIDCGASK-UHFFFAOYSA-N
MW506.50 g/mol
LogP4.12
Rot. Bonds9

About 3-amino-N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide

3-amino-N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide (PubChem CID 157102616) has the molecular formula C22H24FN4O5PS and a molecular weight of 506.50 g/mol. Its IUPAC name is 3-amino-N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide
PubChem CID157102616
Molecular FormulaC22H24FN4O5PS
Molecular Weight506.50 g/mol
Exact Mass506.12
IUPAC Name3-amino-N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide
SMILESCCP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(CF)cc3)cnc2N)cc1)OC
InChIInChI=1S/C22H24FN4O5PS/c1-3-33(29,32-2)14-34(30,31)18-10-8-17(9-11-18)26-22(28)20-21(24)25-13-19(27-20)16-6-4-15(12-23)5-7-16/h4-11,13H,3,12,14H2,1-2H3,(H2,24,25)(H,26,28)
InChIKeyDCJYJHUIDCGASK-UHFFFAOYSA-N
XLogP4.12
TPSA141.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide (CID 157102616) is 3-amino-N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide is CCP(=O)(CS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(CF)cc3)cnc2N)cc1)OC.
What is the InChIKey of 3-amino-N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide?
The InChIKey is DCJYJHUIDCGASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN4O5PS/c1-3-33(29,32-2)14-34(30,31)18-10-8-17(9-11-18)26-22(28)20-21(24)25-13-19(27-20)16-6-4-15(12-23)5-7-16/h4-11,13H,3,12,14H2,1-2H3,(H2,24,25)(H,26,28).
What are the key properties of 3-amino-N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide?
3-amino-N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide has a molecular weight of 506.50 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[[ethyl(methoxy)phosphoryl]methylsulfonyl]phenyl]-6-[4-(fluoromethyl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 157102616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).