[6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-2-pyridinyl] trifluoromethanesulfonate

C21H24F3N3O4S — CID 58702874

IUPAC[6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-2-pyridinyl] trifluoromethanesulfonate
SMILESCCc1nc(OS(=O)(=O)C(F)(F)F)ccc1-c1nc2c(C)cn([C@@H](C)COC)c2cc1C
InChIInChI=1S/C21H24F3N3O4S/c1-6-16-15(7-8-18(25-16)31-32(28,29)21(22,23)24)19-12(2)9-17-20(26-19)13(3)10-27(17)14(4)11-30-5/h7-10,14H,6,11H2,1-5H3/t14-/m0/s1
InChIKeyKWWUFXCSCREQRQ-AWEZNQCLSA-N
MW471.50 g/mol
LogP4.71
Rot. Bonds7

About [6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-2-pyridinyl] trifluoromethanesulfonate

[6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 58702874) has the molecular formula C21H24F3N3O4S and a molecular weight of 471.50 g/mol. Its IUPAC name is [6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-2-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-2-pyridinyl] trifluoromethanesulfonate
PubChem CID58702874
Molecular FormulaC21H24F3N3O4S
Molecular Weight471.50 g/mol
Exact Mass471.14
IUPAC Name[6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-2-pyridinyl] trifluoromethanesulfonate
SMILESCCc1nc(OS(=O)(=O)C(F)(F)F)ccc1-c1nc2c(C)cn([C@@H](C)COC)c2cc1C
InChIInChI=1S/C21H24F3N3O4S/c1-6-16-15(7-8-18(25-16)31-32(28,29)21(22,23)24)19-12(2)9-17-20(26-19)13(3)10-27(17)14(4)11-30-5/h7-10,14H,6,11H2,1-5H3/t14-/m0/s1
InChIKeyKWWUFXCSCREQRQ-AWEZNQCLSA-N
XLogP4.71
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 54.71
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'}

Analyze [6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-2-pyridinyl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2-ethyl-6-methoxy-3-pyridinyl)-3,6-dimethyl-1-propan-2-ylpyrrolo[3,2-b]pyridine
CID 58702800
[3-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-6-propan-2-yl-2-pyridinyl]methanamine
CID 69461238
5-(2,6-diethyl-3-pyridinyl)-3,6-dimethyl-1-propan-2-ylpyrrolo[3,2-b]pyridine
CID 58703043
1-[(2S)-1-methoxybutan-2-yl]-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridine
CID 58703226
[3-[1-[(2R)-1-fluoro-3-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-6-propan-2-yl-2-pyridinyl]methanamine
CID 69454232
3-[6-ethyl-1-[(2S)-1-methoxypropan-2-yl]-3-methylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine
CID 58702767
3-fluoro-1-(1-methoxypropan-2-yl)-5-[2-methoxy-4-(trifluoromethoxy)phenyl]-6-methylpyrrolo[3,2-b]pyridine
CID 11486728
2-[6-ethyl-5-(2-ethyl-6-propan-2-yl-3-pyridinyl)-3-methylpyrrolo[3,2-b]pyridin-1-yl]propan-1-ol
CID 78016561
(2S)-3-methoxy-2-[5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]propan-1-ol
CID 58702864
1-butan-2-yl-5-(2-methoxy-6-propan-2-yl-3-pyridinyl)-3,6-dimethylpyrrolo[3,2-b]pyridine
CID 58702847
[(2S)-2-[5-[2-methoxy-4-(trifluoromethoxy)phenyl]-3,6-dimethylpyrrolo[3,2-b]pyridin-1-yl]butyl] methanesulfonate
CID 58703077
3-[1-[(2R)-1-methoxybutan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine
CID 58703019

Frequently Asked Questions

What is the IUPAC name of [6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-2-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-2-pyridinyl] trifluoromethanesulfonate (CID 58702874) is [6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-2-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-2-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-2-pyridinyl] trifluoromethanesulfonate is CCc1nc(OS(=O)(=O)C(F)(F)F)ccc1-c1nc2c(C)cn([C@@H](C)COC)c2cc1C.
What is the InChIKey of [6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-2-pyridinyl] trifluoromethanesulfonate?
The InChIKey is KWWUFXCSCREQRQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24F3N3O4S/c1-6-16-15(7-8-18(25-16)31-32(28,29)21(22,23)24)19-12(2)9-17-20(26-19)13(3)10-27(17)14(4)11-30-5/h7-10,14H,6,11H2,1-5H3/t14-/m0/s1.
What are the key properties of [6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-2-pyridinyl] trifluoromethanesulfonate?
[6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 471.50 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-ethyl-5-[1-[(2S)-1-methoxypropan-2-yl]-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 58702874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).