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

C24H21F3N4O4S — CID 58751650

IUPAC[6-tert-butyl-3-cyano-4-[4-(phenylcarbamoylamino)phenyl]-2-pyridinyl] trifluoromethanesulfonate
SMILESCC(C)(C)c1cc(-c2ccc(NC(=O)Nc3ccccc3)cc2)c(C#N)c(OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C24H21F3N4O4S/c1-23(2,3)20-13-18(19(14-28)21(31-20)35-36(33,34)24(25,26)27)15-9-11-17(12-10-15)30-22(32)29-16-7-5-4-6-8-16/h4-13H,1-3H3,(H2,29,30,32)
InChIKeyDGCIQTYUVWOJQU-UHFFFAOYSA-N
MW518.52 g/mol
LogP5.79
Rot. Bonds5

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

[6-tert-butyl-3-cyano-4-[4-(phenylcarbamoylamino)phenyl]-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 58751650) has the molecular formula C24H21F3N4O4S and a molecular weight of 518.52 g/mol. Its IUPAC name is [6-tert-butyl-3-cyano-4-[4-(phenylcarbamoylamino)phenyl]-2-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-tert-butyl-3-cyano-4-[4-(phenylcarbamoylamino)phenyl]-2-pyridinyl] trifluoromethanesulfonate
PubChem CID58751650
Molecular FormulaC24H21F3N4O4S
Molecular Weight518.52 g/mol
Exact Mass518.12
IUPAC Name[6-tert-butyl-3-cyano-4-[4-(phenylcarbamoylamino)phenyl]-2-pyridinyl] trifluoromethanesulfonate
SMILESCC(C)(C)c1cc(-c2ccc(NC(=O)Nc3ccccc3)cc2)c(C#N)c(OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C24H21F3N4O4S/c1-23(2,3)20-13-18(19(14-28)21(31-20)35-36(33,34)24(25,26)27)15-9-11-17(12-10-15)30-22(32)29-16-7-5-4-6-8-16/h4-13H,1-3H3,(H2,29,30,32)
InChIKeyDGCIQTYUVWOJQU-UHFFFAOYSA-N
XLogP5.79
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.52
LogP ≤ 55.79
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-(phenylcarbamoylamino)phenyl]-2-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [6-tert-butyl-3-cyano-4-[4-(phenylcarbamoylamino)phenyl]-2-pyridinyl] trifluoromethanesulfonate (CID 58751650) is [6-tert-butyl-3-cyano-4-[4-(phenylcarbamoylamino)phenyl]-2-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [6-tert-butyl-3-cyano-4-[4-(phenylcarbamoylamino)phenyl]-2-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [6-tert-butyl-3-cyano-4-[4-(phenylcarbamoylamino)phenyl]-2-pyridinyl] trifluoromethanesulfonate is CC(C)(C)c1cc(-c2ccc(NC(=O)Nc3ccccc3)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-(phenylcarbamoylamino)phenyl]-2-pyridinyl] trifluoromethanesulfonate?
The InChIKey is DGCIQTYUVWOJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O4S/c1-23(2,3)20-13-18(19(14-28)21(31-20)35-36(33,34)24(25,26)27)15-9-11-17(12-10-15)30-22(32)29-16-7-5-4-6-8-16/h4-13H,1-3H3,(H2,29,30,32).
What are the key properties of [6-tert-butyl-3-cyano-4-[4-(phenylcarbamoylamino)phenyl]-2-pyridinyl] trifluoromethanesulfonate?
[6-tert-butyl-3-cyano-4-[4-(phenylcarbamoylamino)phenyl]-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 518.52 g/mol, XLogP of 5.79, 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-(phenylcarbamoylamino)phenyl]-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 58751650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).