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

C24H20F4N4O4S — CID 58751682

IUPAC[6-tert-butyl-3-cyano-4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate
SMILESCC(C)(C)c1cc(-c2ccc(NC(=O)Nc3ccccc3F)cc2)c(C#N)c(OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C24H20F4N4O4S/c1-23(2,3)20-12-16(17(13-29)21(32-20)36-37(34,35)24(26,27)28)14-8-10-15(11-9-14)30-22(33)31-19-7-5-4-6-18(19)25/h4-12H,1-3H3,(H2,30,31,33)
InChIKeyVOVSJAJHJSXTOJ-UHFFFAOYSA-N
MW536.51 g/mol
LogP5.93
Rot. Bonds5

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

[6-tert-butyl-3-cyano-4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 58751682) has the molecular formula C24H20F4N4O4S and a molecular weight of 536.51 g/mol. Its IUPAC name is [6-tert-butyl-3-cyano-4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-tert-butyl-3-cyano-4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate
PubChem CID58751682
Molecular FormulaC24H20F4N4O4S
Molecular Weight536.51 g/mol
Exact Mass536.11
IUPAC Name[6-tert-butyl-3-cyano-4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate
SMILESCC(C)(C)c1cc(-c2ccc(NC(=O)Nc3ccccc3F)cc2)c(C#N)c(OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C24H20F4N4O4S/c1-23(2,3)20-12-16(17(13-29)21(32-20)36-37(34,35)24(26,27)28)14-8-10-15(11-9-14)30-22(33)31-19-7-5-4-6-18(19)25/h4-12H,1-3H3,(H2,30,31,33)
InChIKeyVOVSJAJHJSXTOJ-UHFFFAOYSA-N
XLogP5.93
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.51
LogP ≤ 55.93
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'}

Analyze [6-tert-butyl-3-cyano-4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

Trifluoromethanesulphonic acid 3-cyano-6-cyclopropyl-4-{4-[3-(2-fluoro-phenyl)-ureido]-phenyl}-pyridin-2-yl ester
CID 42605083
Trifluoromethanesulphonic acid 4-(4-amino-phenyl)-3-cyano-6-cyclopropyl-pyridin-2-yl ester
CID 42605101
Ethyl 1-[5-cyano-4-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-(trifluoromethylsulfonyloxy)pyridin-2-yl]cyclopropane-1-carboxylate
CID 57545807
[3-Cyano-6-cyclohexyl-4-(4-methylphenyl)pyridin-2-yl] trifluoromethanesulfonate
CID 57556515
[6-Tert-butyl-3-cyano-4-(3-cyanophenyl)pyridin-2-yl] trifluoromethanesulfonate
CID 57556540
[4-[4-(Benzenesulfonamido)phenyl]-6-tert-butyl-3-cyanopyridin-2-yl] trifluoromethanesulfonate
CID 58751646
[6-Tert-butyl-3-cyano-4-[4-(phenylcarbamoylamino)phenyl]pyridin-2-yl] trifluoromethanesulfonate
CID 58751650
[6-Tert-butyl-3-cyano-4-[4-(naphthalen-2-ylcarbamoylamino)phenyl]pyridin-2-yl] trifluoromethanesulfonate
CID 58751654
[6-Tert-butyl-3-cyano-4-[4-[(4-cyanophenyl)carbamoylamino]phenyl]pyridin-2-yl] trifluoromethanesulfonate
CID 58751658
[6-Tert-butyl-3-cyano-4-[4-[(3-methylphenyl)carbamoylamino]phenyl]pyridin-2-yl] trifluoromethanesulfonate
CID 58751660
[6-Tert-butyl-3-cyano-4-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]pyridin-2-yl] trifluoromethanesulfonate
CID 58751663
[6-Tert-butyl-3-cyano-4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]pyridin-2-yl] trifluoromethanesulfonate
CID 58751668

Frequently Asked Questions

What is the IUPAC name of [6-tert-butyl-3-cyano-4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [6-tert-butyl-3-cyano-4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate (CID 58751682) is [6-tert-butyl-3-cyano-4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [6-tert-butyl-3-cyano-4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [6-tert-butyl-3-cyano-4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate is CC(C)(C)c1cc(-c2ccc(NC(=O)Nc3ccccc3F)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-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate?
The InChIKey is VOVSJAJHJSXTOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O4S/c1-23(2,3)20-12-16(17(13-29)21(32-20)36-37(34,35)24(26,27)28)14-8-10-15(11-9-14)30-22(33)31-19-7-5-4-6-18(19)25/h4-12H,1-3H3,(H2,30,31,33).
What are the key properties of [6-tert-butyl-3-cyano-4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate?
[6-tert-butyl-3-cyano-4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 536.51 g/mol, XLogP of 5.93, 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-fluorophenyl)carbamoylamino]phenyl]-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 58751682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).