[3,5-dimethyl-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)methyl]phenyl] trifluoromethanesulfonate

C20H21F3N2O3S — CID 155278897

IUPAC[3,5-dimethyl-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)methyl]phenyl] trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc(C)c1Cc1ccc2[nH]cc(C(C)C)c2n1
InChIInChI=1S/C20H21F3N2O3S/c1-11(2)17-10-24-18-6-5-14(25-19(17)18)9-16-12(3)7-15(8-13(16)4)28-29(26,27)20(21,22)23/h5-8,10-11,24H,9H2,1-4H3
InChIKeyMJXCUGQLFBYKMW-UHFFFAOYSA-N
MW426.46 g/mol
LogP5.12
Rot. Bonds5

About [3,5-dimethyl-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)methyl]phenyl] trifluoromethanesulfonate

[3,5-dimethyl-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)methyl]phenyl] trifluoromethanesulfonate (PubChem CID 155278897) has the molecular formula C20H21F3N2O3S and a molecular weight of 426.46 g/mol. Its IUPAC name is [3,5-dimethyl-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5-dimethyl-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)methyl]phenyl] trifluoromethanesulfonate
PubChem CID155278897
Molecular FormulaC20H21F3N2O3S
Molecular Weight426.46 g/mol
Exact Mass426.12
IUPAC Name[3,5-dimethyl-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)methyl]phenyl] trifluoromethanesulfonate
SMILESCc1cc(OS(=O)(=O)C(F)(F)F)cc(C)c1Cc1ccc2[nH]cc(C(C)C)c2n1
InChIInChI=1S/C20H21F3N2O3S/c1-11(2)17-10-24-18-6-5-14(25-19(17)18)9-16-12(3)7-15(8-13(16)4)28-29(26,27)20(21,22)23/h5-8,10-11,24H,9H2,1-4H3
InChIKeyMJXCUGQLFBYKMW-UHFFFAOYSA-N
XLogP5.12
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.46
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Trifluoro-methanesulfonic acid 3-(2-dipropylamino-ethyl)-1H-indol-5-yl ester
CID 10691904
4-Fluoro-benzenesulfonic acid 3-(1-methyl-piperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl ester
CID 11101187
Methanesulfonic acid 3-(1-methyl-piperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl ester
CID 11809037
(1-methyl-9H-pyrido[3,4-b]indol-7-yl) methanesulfonate
CID 49766969
1-methyl-9H-pyrido[3,4-b]indol-7-yl trifluoromethanesulfonate
CID 131741300
8-[5-[(E)-5-methyl-4-[3-(trifluoromethoxy)naphthalen-1-yl]hept-3-en-3-yl]-1H-pyrrolo[3,2-b]pyridin-3-yl]-2,3,4,6,9,9a-hexahydro-1H-quinolizine
CID 44215051
(1-methyl-9H-pyrido[3,4-b]indol-4-yl) trifluoromethanesulfonate
CID 166441492
5-Trifluoromethanesulfonyloxy-3-(1-methylpiperidin-4-yl)pyrrolo[3,2-b]pyridine
CID 12041812
[1-[[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl] trifluoromethanesulfonate
CID 18545904
3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-5-[5-methyl-4-[3-(trifluoromethoxy)naphthalen-1-yl]hept-3-en-3-yl]-1H-pyrrolo[3,2-b]pyridine
CID 53705311
[2-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-1H-pyrrolo[2,3-c]pyridin-5-yl] trifluoromethanesulfonate
CID 60026442
[4-(1-Methyl-2-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)phenyl] trifluoromethanesulfonate
CID 87719945

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3,5-dimethyl-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)methyl]phenyl] trifluoromethanesulfonate (CID 155278897) is [3,5-dimethyl-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)methyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,5-dimethyl-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3,5-dimethyl-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)methyl]phenyl] trifluoromethanesulfonate is Cc1cc(OS(=O)(=O)C(F)(F)F)cc(C)c1Cc1ccc2[nH]cc(C(C)C)c2n1.
What is the InChIKey of [3,5-dimethyl-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is MJXCUGQLFBYKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3S/c1-11(2)17-10-24-18-6-5-14(25-19(17)18)9-16-12(3)7-15(8-13(16)4)28-29(26,27)20(21,22)23/h5-8,10-11,24H,9H2,1-4H3.
What are the key properties of [3,5-dimethyl-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)methyl]phenyl] trifluoromethanesulfonate?
[3,5-dimethyl-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 426.46 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[(3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl)methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 155278897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).