[6-tert-butyl-3-cyano-4-[4-(naphthalen-2-ylcarbamoylamino)phenyl]-2-pyridinyl] trifluoromethanesulfonate

C28H23F3N4O4S — CID 58751654

IUPAC[6-tert-butyl-3-cyano-4-[4-(naphthalen-2-ylcarbamoylamino)phenyl]-2-pyridinyl] trifluoromethanesulfonate
SMILESCC(C)(C)c1cc(-c2ccc(NC(=O)Nc3ccc4ccccc4c3)cc2)c(C#N)c(OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C28H23F3N4O4S/c1-27(2,3)24-15-22(23(16-32)25(35-24)39-40(37,38)28(29,30)31)18-9-11-20(12-10-18)33-26(36)34-21-13-8-17-6-4-5-7-19(17)14-21/h4-15H,1-3H3,(H2,33,34,36)
InChIKeyAKVUORIUKKOTHM-UHFFFAOYSA-N
MW568.58 g/mol
LogP6.94
Rot. Bonds5

About [6-tert-butyl-3-cyano-4-[4-(naphthalen-2-ylcarbamoylamino)phenyl]-2-pyridinyl] trifluoromethanesulfonate

[6-tert-butyl-3-cyano-4-[4-(naphthalen-2-ylcarbamoylamino)phenyl]-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 58751654) has the molecular formula C28H23F3N4O4S and a molecular weight of 568.58 g/mol. Its IUPAC name is [6-tert-butyl-3-cyano-4-[4-(naphthalen-2-ylcarbamoylamino)phenyl]-2-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-tert-butyl-3-cyano-4-[4-(naphthalen-2-ylcarbamoylamino)phenyl]-2-pyridinyl] trifluoromethanesulfonate
PubChem CID58751654
Molecular FormulaC28H23F3N4O4S
Molecular Weight568.58 g/mol
Exact Mass568.14
IUPAC Name[6-tert-butyl-3-cyano-4-[4-(naphthalen-2-ylcarbamoylamino)phenyl]-2-pyridinyl] trifluoromethanesulfonate
SMILESCC(C)(C)c1cc(-c2ccc(NC(=O)Nc3ccc4ccccc4c3)cc2)c(C#N)c(OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C28H23F3N4O4S/c1-27(2,3)24-15-22(23(16-32)25(35-24)39-40(37,38)28(29,30)31)18-9-11-20(12-10-18)33-26(36)34-21-13-8-17-6-4-5-7-19(17)14-21/h4-15H,1-3H3,(H2,33,34,36)
InChIKeyAKVUORIUKKOTHM-UHFFFAOYSA-N
XLogP6.94
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.58
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-tert-butyl-3-cyano-4-[4-(naphthalen-2-ylcarbamoylamino)phenyl]-2-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [6-tert-butyl-3-cyano-4-[4-(naphthalen-2-ylcarbamoylamino)phenyl]-2-pyridinyl] trifluoromethanesulfonate (CID 58751654) is [6-tert-butyl-3-cyano-4-[4-(naphthalen-2-ylcarbamoylamino)phenyl]-2-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [6-tert-butyl-3-cyano-4-[4-(naphthalen-2-ylcarbamoylamino)phenyl]-2-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [6-tert-butyl-3-cyano-4-[4-(naphthalen-2-ylcarbamoylamino)phenyl]-2-pyridinyl] trifluoromethanesulfonate is CC(C)(C)c1cc(-c2ccc(NC(=O)Nc3ccc4ccccc4c3)cc2)c(C#N)c(OS(=O)(=O)C(F)(F)F)n1.
What is the InChIKey of [6-tert-butyl-3-cyano-4-[4-(naphthalen-2-ylcarbamoylamino)phenyl]-2-pyridinyl] trifluoromethanesulfonate?
The InChIKey is AKVUORIUKKOTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O4S/c1-27(2,3)24-15-22(23(16-32)25(35-24)39-40(37,38)28(29,30)31)18-9-11-20(12-10-18)33-26(36)34-21-13-8-17-6-4-5-7-19(17)14-21/h4-15H,1-3H3,(H2,33,34,36).
What are the key properties of [6-tert-butyl-3-cyano-4-[4-(naphthalen-2-ylcarbamoylamino)phenyl]-2-pyridinyl] trifluoromethanesulfonate?
[6-tert-butyl-3-cyano-4-[4-(naphthalen-2-ylcarbamoylamino)phenyl]-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 568.58 g/mol, XLogP of 6.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-tert-butyl-3-cyano-4-[4-(naphthalen-2-ylcarbamoylamino)phenyl]-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 58751654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).