[6-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate

C27H27F3N4O3S — CID 59393665

IUPAC[6-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate
SMILESCc1ccc(C)n1-c1ncc(-c2ccc(C(c3ccc(OS(=O)(=O)C(F)(F)F)cn3)C(C)(C)C)cc2)cn1
InChIInChI=1S/C27H27F3N4O3S/c1-17-6-7-18(2)34(17)25-32-14-21(15-33-25)19-8-10-20(11-9-19)24(26(3,4)5)23-13-12-22(16-31-23)37-38(35,36)27(28,29)30/h6-16,24H,1-5H3
InChIKeyTXTYQBLIQONHGS-UHFFFAOYSA-N
MW544.60 g/mol
LogP6.35
Rot. Bonds6

About [6-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate

[6-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate (PubChem CID 59393665) has the molecular formula C27H27F3N4O3S and a molecular weight of 544.60 g/mol. Its IUPAC name is [6-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate
PubChem CID59393665
Molecular FormulaC27H27F3N4O3S
Molecular Weight544.60 g/mol
Exact Mass544.18
IUPAC Name[6-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate
SMILESCc1ccc(C)n1-c1ncc(-c2ccc(C(c3ccc(OS(=O)(=O)C(F)(F)F)cn3)C(C)(C)C)cc2)cn1
InChIInChI=1S/C27H27F3N4O3S/c1-17-6-7-18(2)34(17)25-32-14-21(15-33-25)19-8-10-20(11-9-19)24(26(3,4)5)23-13-12-22(16-31-23)37-38(35,36)27(28,29)30/h6-16,24H,1-5H3
InChIKeyTXTYQBLIQONHGS-UHFFFAOYSA-N
XLogP6.35
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.60
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [6-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate (CID 59393665) is [6-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [6-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate is Cc1ccc(C)n1-c1ncc(-c2ccc(C(c3ccc(OS(=O)(=O)C(F)(F)F)cn3)C(C)(C)C)cc2)cn1.
What is the InChIKey of [6-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate?
The InChIKey is TXTYQBLIQONHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3S/c1-17-6-7-18(2)34(17)25-32-14-21(15-33-25)19-8-10-20(11-9-19)24(26(3,4)5)23-13-12-22(16-31-23)37-38(35,36)27(28,29)30/h6-16,24H,1-5H3.
What are the key properties of [6-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate?
[6-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate has a molecular weight of 544.60 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 59393665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).