[6-tert-butyl-3-cyano-4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate

C24H19F5N4O4S — CID 58751668

IUPAC[6-tert-butyl-3-cyano-4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate
SMILESCC(C)(C)c1cc(-c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)c(C#N)c(OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C24H19F5N4O4S/c1-23(2,3)20-11-16(17(12-30)21(33-20)37-38(35,36)24(27,28)29)13-4-7-15(8-5-13)31-22(34)32-19-9-6-14(25)10-18(19)26/h4-11H,1-3H3,(H2,31,32,34)
InChIKeySLKDRVOAHHTFPR-UHFFFAOYSA-N
MW554.50 g/mol
LogP6.07
Rot. Bonds5

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

[6-tert-butyl-3-cyano-4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 58751668) has the molecular formula C24H19F5N4O4S and a molecular weight of 554.50 g/mol. Its IUPAC name is [6-tert-butyl-3-cyano-4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-tert-butyl-3-cyano-4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate
PubChem CID58751668
Molecular FormulaC24H19F5N4O4S
Molecular Weight554.50 g/mol
Exact Mass554.10
IUPAC Name[6-tert-butyl-3-cyano-4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate
SMILESCC(C)(C)c1cc(-c2ccc(NC(=O)Nc3ccc(F)cc3F)cc2)c(C#N)c(OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C24H19F5N4O4S/c1-23(2,3)20-11-16(17(12-30)21(33-20)37-38(35,36)24(27,28)29)13-4-7-15(8-5-13)31-22(34)32-19-9-6-14(25)10-18(19)26/h4-11H,1-3H3,(H2,31,32,34)
InChIKeySLKDRVOAHHTFPR-UHFFFAOYSA-N
XLogP6.07
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.50
LogP ≤ 56.07
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-[(2,4-difluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [6-tert-butyl-3-cyano-4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate (CID 58751668) is [6-tert-butyl-3-cyano-4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [6-tert-butyl-3-cyano-4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [6-tert-butyl-3-cyano-4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate is CC(C)(C)c1cc(-c2ccc(NC(=O)Nc3ccc(F)cc3F)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-[(2,4-difluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate?
The InChIKey is SLKDRVOAHHTFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F5N4O4S/c1-23(2,3)20-11-16(17(12-30)21(33-20)37-38(35,36)24(27,28)29)13-4-7-15(8-5-13)31-22(34)32-19-9-6-14(25)10-18(19)26/h4-11H,1-3H3,(H2,31,32,34).
What are the key properties of [6-tert-butyl-3-cyano-4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate?
[6-tert-butyl-3-cyano-4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 554.50 g/mol, XLogP of 6.07, 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-[(2,4-difluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 58751668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).