[3-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl] trifluoromethanesulfonate

C26H25F3N4O4S — CID 147991728

IUPAC[3-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(-c2cccc3nc(Cc4ccc(OCCN5CCCC5)cc4)nn23)c1)C(F)(F)F
InChIInChI=1S/C26H25F3N4O4S/c27-26(28,29)38(34,35)37-22-6-3-5-20(18-22)23-7-4-8-25-30-24(31-33(23)25)17-19-9-11-21(12-10-19)36-16-15-32-13-1-2-14-32/h3-12,18H,1-2,13-17H2
InChIKeyIVEZQQDOEUHHPS-UHFFFAOYSA-N
MW546.57 g/mol
LogP4.69
Rot. Bonds9

About [3-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl] trifluoromethanesulfonate

[3-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl] trifluoromethanesulfonate (PubChem CID 147991728) has the molecular formula C26H25F3N4O4S and a molecular weight of 546.57 g/mol. Its IUPAC name is [3-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl] trifluoromethanesulfonate
PubChem CID147991728
Molecular FormulaC26H25F3N4O4S
Molecular Weight546.57 g/mol
Exact Mass546.15
IUPAC Name[3-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cccc(-c2cccc3nc(Cc4ccc(OCCN5CCCC5)cc4)nn23)c1)C(F)(F)F
InChIInChI=1S/C26H25F3N4O4S/c27-26(28,29)38(34,35)37-22-6-3-5-20(18-22)23-7-4-8-25-30-24(31-33(23)25)17-19-9-11-21(12-10-19)36-16-15-32-13-1-2-14-32/h3-12,18H,1-2,13-17H2
InChIKeyIVEZQQDOEUHHPS-UHFFFAOYSA-N
XLogP4.69
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.57
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl] trifluoromethanesulfonate with MolForge

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Related Compounds

Bms-561388
CID 9908904
4-(2-{4-[2-(Piperidin-1-yl)ethoxy]phenyl}-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 16103238
4-(2-{4-[2-(Dimethylamino)ethoxy]phenyl}-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 16103245
4-(3-{4-[2-(Piperidin-1-yl)ethoxy]phenyl}-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl)phenol
CID 135547714
4-(3-{4-[2-(Dimethylamino)ethoxy]phenyl}-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl)phenol
CID 135547715
BMS-561388 besylate
CID 11249907
7-[4-(2,6-Dimethylpyridin-3-yl)oxy-3-fluorophenyl]-3-(ethoxymethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
CID 66787433
7-[4-(2-Methoxy-ethyl)-piperazin-1-yl]-2-(3-methoxy-phenyl)-5,6-dimethyl-pyrazolo[1,5-a]pyrimidine
CID 652304
8-[2-methoxy-5-(trifluoromethyl)phenyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 49838145
[5-(4-Methanesulfonyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-[4-(2-pyrrolidin-1-yl-ethoxy)-phenyl]-amine
CID 59590148
5-[4-(Benzyloxy)phenyl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1302362
3-(4-Methoxyphenyl)-2-methyl-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 2212299

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl] trifluoromethanesulfonate (CID 147991728) is [3-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cccc(-c2cccc3nc(Cc4ccc(OCCN5CCCC5)cc4)nn23)c1)C(F)(F)F.
What is the InChIKey of [3-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is IVEZQQDOEUHHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O4S/c27-26(28,29)38(34,35)37-22-6-3-5-20(18-22)23-7-4-8-25-30-24(31-33(23)25)17-19-9-11-21(12-10-19)36-16-15-32-13-1-2-14-32/h3-12,18H,1-2,13-17H2.
What are the key properties of [3-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl] trifluoromethanesulfonate?
[3-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 546.57 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 147991728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).