6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]pyridin-3-ol;[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate

C53H55F3N8O4S — CID 160884398

IUPAC6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]pyridin-3-ol;[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate
SMILESCc1ccc(C)n1-c1ncc(-c2ccc(C(C)(c3ccc(O)cn3)C(C)C)cc2)cn1.Cc1ccc(C)n1-c1ncc(-c2ccc(C(C)(c3ccc(OS(=O)(=O)C(F)(F)F)cn3)C(C)C)cc2)cn1
InChIInChI=1S/C27H27F3N4O3S.C26H28N4O/c1-17(2)26(5,24-13-12-23(16-31-24)37-38(35,36)27(28,29)30)22-10-8-20(9-11-22)21-14-32-25(33-15-21)34-18(3)6-7-19(34)4;1-17(2)26(5,24-13-12-23(31)16-27-24)22-10-8-20(9-11-22)21-14-28-25(29-15-21)30-18(3)6-7-19(30)4/h6-17H,1-5H3;6-17,31H,1-5H3
InChIKeySNLGCEJEPWCSPA-UHFFFAOYSA-N
MW957.14 g/mol
LogP11.75
Rot. Bonds12

About 6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]pyridin-3-ol;[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate

6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]pyridin-3-ol;[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate (PubChem CID 160884398) has the molecular formula C53H55F3N8O4S and a molecular weight of 957.14 g/mol. Its IUPAC name is 6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]pyridin-3-ol;[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]pyridin-3-ol;[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate
PubChem CID160884398
Molecular FormulaC53H55F3N8O4S
Molecular Weight957.14 g/mol
Exact Mass956.40
IUPAC Name6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]pyridin-3-ol;[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate
SMILESCc1ccc(C)n1-c1ncc(-c2ccc(C(C)(c3ccc(O)cn3)C(C)C)cc2)cn1.Cc1ccc(C)n1-c1ncc(-c2ccc(C(C)(c3ccc(OS(=O)(=O)C(F)(F)F)cn3)C(C)C)cc2)cn1
InChIInChI=1S/C27H27F3N4O3S.C26H28N4O/c1-17(2)26(5,24-13-12-23(16-31-24)37-38(35,36)27(28,29)30)22-10-8-20(9-11-22)21-14-32-25(33-15-21)34-18(3)6-7-19(34)4;1-17(2)26(5,24-13-12-23(31)16-27-24)22-10-8-20(9-11-22)21-14-28-25(29-15-21)30-18(3)6-7-19(30)4/h6-17H,1-5H3;6-17,31H,1-5H3
InChIKeySNLGCEJEPWCSPA-UHFFFAOYSA-N
XLogP11.75
TPSA150.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.14
LogP ≤ 511.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]pyridin-3-ol;[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate with MolForge

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Related Compounds

6-(1-{4-[2-(2,5-dimethyl-1H-pyrrol-1-yl)pyrimidin-5-yl]phenyl}-1,2-dimethylpropyl)pyridin-3-yl trifluoromethanesulfonate
CID 59393661
[6-[1-[4-[2-(2,5-Dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]-3-pyridinyl] trifluoromethanesulfonate
CID 59393665
methane;2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-ol;[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate
CID 158027099
4-[6-[3-[[4-(5-hydroxy-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-2-[N-methyl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]pyridin-2-ol
CID 170970698
6-(1-{-4-[2-(2,5-dimethyl-1H-pyrrol-1-yl)pyrimidin-5-yl]phenyl}-1,2-dimethylpropyl)pyridin-3-ol
CID 59393685
6-[1-[4-[2-(2,5-Dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-2,2-dimethylpropyl]pyridin-3-ol
CID 70866594
4-[2-Amino-4-(4,4-dimethylcyclohexen-1-yl)pyrimidin-5-yl]pyridin-3-ol;4-(4,4-dimethylcyclohexen-1-yl)-5-(3-methyl-4-pyridinyl)pyrimidin-2-amine
CID 161021677
6-[2-[4-[2-(2,5-Dimethylpyrrol-1-yl)pyrimidin-5-yl]cyclohexa-1,3-dien-1-yl]-3-methylbutan-2-yl]pyridin-3-ol
CID 163481502

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]pyridin-3-ol;[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of 6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]pyridin-3-ol;[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate (CID 160884398) is 6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]pyridin-3-ol;[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for 6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]pyridin-3-ol;[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for 6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]pyridin-3-ol;[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate is Cc1ccc(C)n1-c1ncc(-c2ccc(C(C)(c3ccc(O)cn3)C(C)C)cc2)cn1.Cc1ccc(C)n1-c1ncc(-c2ccc(C(C)(c3ccc(OS(=O)(=O)C(F)(F)F)cn3)C(C)C)cc2)cn1.
What is the InChIKey of 6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]pyridin-3-ol;[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate?
The InChIKey is SNLGCEJEPWCSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O3S.C26H28N4O/c1-17(2)26(5,24-13-12-23(16-31-24)37-38(35,36)27(28,29)30)22-10-8-20(9-11-22)21-14-32-25(33-15-21)34-18(3)6-7-19(34)4;1-17(2)26(5,24-13-12-23(31)16-27-24)22-10-8-20(9-11-22)21-14-28-25(29-15-21)30-18(3)6-7-19(30)4/h6-17H,1-5H3;6-17,31H,1-5H3.
What are the key properties of 6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]pyridin-3-ol;[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate?
6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]pyridin-3-ol;[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate has a molecular weight of 957.14 g/mol, XLogP of 11.75, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]pyridin-3-ol;[6-[2-[4-[2-(2,5-dimethylpyrrol-1-yl)pyrimidin-5-yl]phenyl]-3-methylbutan-2-yl]-3-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 160884398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).