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

C25H23F3N4O4S — CID 58751660

IUPAC[6-tert-butyl-3-cyano-4-[4-[(3-methylphenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate
SMILESCc1cccc(NC(=O)Nc2ccc(-c3cc(C(C)(C)C)nc(OS(=O)(=O)C(F)(F)F)c3C#N)cc2)c1
InChIInChI=1S/C25H23F3N4O4S/c1-15-6-5-7-18(12-15)31-23(33)30-17-10-8-16(9-11-17)19-13-21(24(2,3)4)32-22(20(19)14-29)36-37(34,35)25(26,27)28/h5-13H,1-4H3,(H2,30,31,33)
InChIKeyQIDIVHYSSQAAJS-UHFFFAOYSA-N
MW532.54 g/mol
LogP6.10
Rot. Bonds5

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

[6-tert-butyl-3-cyano-4-[4-[(3-methylphenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 58751660) has the molecular formula C25H23F3N4O4S and a molecular weight of 532.54 g/mol. Its IUPAC name is [6-tert-butyl-3-cyano-4-[4-[(3-methylphenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-tert-butyl-3-cyano-4-[4-[(3-methylphenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate
PubChem CID58751660
Molecular FormulaC25H23F3N4O4S
Molecular Weight532.54 g/mol
Exact Mass532.14
IUPAC Name[6-tert-butyl-3-cyano-4-[4-[(3-methylphenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate
SMILESCc1cccc(NC(=O)Nc2ccc(-c3cc(C(C)(C)C)nc(OS(=O)(=O)C(F)(F)F)c3C#N)cc2)c1
InChIInChI=1S/C25H23F3N4O4S/c1-15-6-5-7-18(12-15)31-23(33)30-17-10-8-16(9-11-17)19-13-21(24(2,3)4)32-22(20(19)14-29)36-37(34,35)25(26,27)28/h5-13H,1-4H3,(H2,30,31,33)
InChIKeyQIDIVHYSSQAAJS-UHFFFAOYSA-N
XLogP6.10
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 56.10
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-[(3-methylphenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [6-tert-butyl-3-cyano-4-[4-[(3-methylphenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate (CID 58751660) is [6-tert-butyl-3-cyano-4-[4-[(3-methylphenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [6-tert-butyl-3-cyano-4-[4-[(3-methylphenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [6-tert-butyl-3-cyano-4-[4-[(3-methylphenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate is Cc1cccc(NC(=O)Nc2ccc(-c3cc(C(C)(C)C)nc(OS(=O)(=O)C(F)(F)F)c3C#N)cc2)c1.
What is the InChIKey of [6-tert-butyl-3-cyano-4-[4-[(3-methylphenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate?
The InChIKey is QIDIVHYSSQAAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O4S/c1-15-6-5-7-18(12-15)31-23(33)30-17-10-8-16(9-11-17)19-13-21(24(2,3)4)32-22(20(19)14-29)36-37(34,35)25(26,27)28/h5-13H,1-4H3,(H2,30,31,33).
What are the key properties of [6-tert-butyl-3-cyano-4-[4-[(3-methylphenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate?
[6-tert-butyl-3-cyano-4-[4-[(3-methylphenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 532.54 g/mol, XLogP of 6.10, 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-[(3-methylphenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 58751660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).