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

C48H39F3N12O4S — CID 158027099

IUPACmethane;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
SMILESC.O=S(=O)(Oc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccncc4)n3)n1)C2)C(F)(F)F.Oc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccncc4)n3)n1)C2
InChIInChI=1S/C24H17F3N6O3S.C23H18N6O.CH4/c25-24(26,27)37(34,35)36-20-4-2-17-14-33(15-18(17)13-20)23-30-12-8-21(32-23)22-29-11-7-19(31-22)3-1-16-5-9-28-10-6-16;30-20-4-2-17-14-29(15-18(17)13-20)23-26-12-8-21(28-23)22-25-11-7-19(27-22)3-1-16-5-9-24-10-6-16;/h1-13H,14-15H2;1-13,30H,14-15H2;1H4/b2*3-1+;
InChIKeyFGSQJTNPEVJKCY-UOJCIPBCSA-N
MW936.98 g/mol
LogP8.61
Rot. Bonds10

About 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

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 (PubChem CID 158027099) has the molecular formula C48H39F3N12O4S and a molecular weight of 936.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethane;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
PubChem CID158027099
Molecular FormulaC48H39F3N12O4S
Molecular Weight936.98 g/mol
Exact Mass936.29
IUPAC Namemethane;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
SMILESC.O=S(=O)(Oc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccncc4)n3)n1)C2)C(F)(F)F.Oc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccncc4)n3)n1)C2
InChIInChI=1S/C24H17F3N6O3S.C23H18N6O.CH4/c25-24(26,27)37(34,35)36-20-4-2-17-14-33(15-18(17)13-20)23-30-12-8-21(32-23)22-29-11-7-19(31-22)3-1-16-5-9-28-10-6-16;30-20-4-2-17-14-29(15-18(17)13-20)23-26-12-8-21(28-23)22-25-11-7-19(27-22)3-1-16-5-9-24-10-6-16;/h1-13H,14-15H2;1-13,30H,14-15H2;1H4/b2*3-1+;
InChIKeyFGSQJTNPEVJKCY-UOJCIPBCSA-N
XLogP8.61
TPSA198.98 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.98
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate
CID 137523130
[2-[4-[4-(2-Pyridin-4-ylethenyl)pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate
CID 142540531
[4-[6-Pyridin-4-yl-2-[4-(trifluoromethylsulfonyloxy)phenyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate;[4-[6-pyrimidin-4-yl-2-[4-(trifluoromethylsulfonyloxy)phenyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate;[4-[6-pyrimidin-5-yl-2-[4-(trifluoromethylsulfonyloxy)phenyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate
CID 157674433
Bis([4-[6-pyridin-2-yl-2-[4-(trifluoromethylsulfonyloxy)phenyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate);[4-[6-pyrimidin-2-yl-2-[4-(trifluoromethylsulfonyloxy)phenyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate;[4-[6-pyrimidin-5-yl-2-[4-(trifluoromethylsulfonyloxy)phenyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate
CID 157945082
[4-[6-Pyridin-3-yl-2-[4-(trifluoromethylsulfonyloxy)phenyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate;[4-[6-pyridin-4-yl-2-[4-(trifluoromethylsulfonyloxy)phenyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate;[4-[6-pyrimidin-2-yl-2-[4-(trifluoromethylsulfonyloxy)phenyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate;[4-[6-pyrimidin-5-yl-2-[4-(trifluoromethylsulfonyloxy)phenyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate
CID 157996866
tert-butyl 8-methyl-2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 4-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate;8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 158644790
zinc;2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole-5-carbonitrile;[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate;dicyanide
CID 158936649
N,N-diethylethanamine;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazole;3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-ol;[3-(6-fluoro-3-pyridinyl)pyrido[1,2-a]benzimidazol-8-yl] trifluoromethanesulfonate
CID 159846441
[4-[6-Pyridin-2-yl-2-[4-(trifluoromethylsulfonyloxy)phenyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate;[4-[6-pyridin-3-yl-2-[4-(trifluoromethylsulfonyloxy)phenyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate;[4-[6-pyrimidin-2-yl-2-[4-(trifluoromethylsulfonyloxy)phenyl]-3-pyridinyl]phenyl] trifluoromethanesulfonate
CID 160807541
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
Imidazo[1,2-a]pyridin-6-ylboronic acid;6-[2-(6-methyl-2-pyridinyl)phenyl]imidazo[1,2-a]pyridine;[2-(6-methyl-2-pyridinyl)phenyl] trifluoromethanesulfonate
CID 162226731
2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-ol
CID 137523165

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.O=S(=O)(Oc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccncc4)n3)n1)C2)C(F)(F)F.Oc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccncc4)n3)n1)C2.
What is the InChIKey of 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?
The InChIKey is FGSQJTNPEVJKCY-UOJCIPBCSA-N. The full InChI is InChI=1S/C24H17F3N6O3S.C23H18N6O.CH4/c25-24(26,27)37(34,35)36-20-4-2-17-14-33(15-18(17)13-20)23-30-12-8-21(32-23)22-29-11-7-19(31-22)3-1-16-5-9-28-10-6-16;30-20-4-2-17-14-29(15-18(17)13-20)23-26-12-8-21(28-23)22-25-11-7-19(27-22)3-1-16-5-9-24-10-6-16;/h1-13H,14-15H2;1-13,30H,14-15H2;1H4/b2*3-1+;.
What are the key properties of 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?
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 has a molecular weight of 936.98 g/mol, XLogP of 8.61, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158027099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).